(3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE
Thuốc Gốc
Small Molecule
CTHH: C20H18F3N5O
PTK: 401.385
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
401.385
Monoisotopic mass
401.146344838
InChI
InChI=1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/t13-,17+/m1/s1
InChI Key
InChIKey=IFKWHPAWYJARQJ-DYVFJYSZSA-N
IUPAC Name
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
Traditional IUPAC Name
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILES
[H][C@]1(N)CN(C[C@]1([H])C1=C(F)C=C(F)C(F)=C1)C1=CC(=NC=N1)C1=CC=C(OC)N=C1
Độ hòa tan
8.15e-02 g/l
logP
3.2
logS
-3.7
pKa (Strongest Basic)
9.44
PSA
77.16 Å2
Refractivity
102.53 m3·mol-1
Polarizability
39.29 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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