(3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE
Thuốc Gốc
Small Molecule
CTHH: C21H19F3N4O2S
PTK: 448.461
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
448.461
Monoisotopic mass
448.118081177
InChI
InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1
InChI Key
InChIKey=OAWGQHXWGXOUKV-BEFAXECRSA-N
IUPAC Name
(3R,4S)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
Traditional IUPAC Name
(3R,4S)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILES
[H][C@]1(N)CN(C[C@]1([H])C1=CC(F)=C(F)C=C1F)C1=CC(=NC=N1)C1=CC(=CC=C1)S(C)(=O)=O
Độ hòa tan
1.51e-02 g/l
logP
2.82
logS
-4.5
pKa (strongest acidic)
19.69
pKa (Strongest Basic)
9.44
PSA
89.18 Å2
Refractivity
111.91 m3·mol-1
Polarizability
43.04 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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