5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Thuốc Gốc
Small Molecule
CTHH: C22H22N4O
PTK: 358.4363
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
358.4363
Monoisotopic mass
358.179361346
InChI
InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m1/s1
InChI Key
InChIKey=YYCPXVRHQUEVAW-CQSZACIVSA-N
IUPAC Name
5-[(3S)-3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Traditional IUPAC Name
5-[(3S)-3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
SMILES
[H][C@@](C)(C#CC1=C(N)N=C(N)N=C1C)C1=CC(OC)=C(C=C1)C1=CC=CC=C1
Độ hòa tan
3.85e-03 g/l
logP
4.14
logS
-5
pKa (strongest acidic)
17.61
pKa (Strongest Basic)
7.29
PSA
87.05 Å2
Refractivity
108.49 m3·mol-1
Polarizability
40.49 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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