5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Thuốc Gốc
Small Molecule
CTHH: C24H26N4O
PTK: 386.4894
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
386.4894
Monoisotopic mass
386.210661474
InChI
InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/t16-/m0/s1
InChI Key
InChIKey=ATFDKOLABYIYCC-INIZCTEOSA-N
IUPAC Name
5-[(3R)-3-[3-(3,5-dimethylphenyl)-5-methoxyphenyl]but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Traditional IUPAC Name
5-[(3R)-3-[3-(3,5-dimethylphenyl)-5-methoxyphenyl]but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
SMILES
[H][C@](C)(C#CC1=C(C)N=C(N)N=C1N)C1=CC(OC)=CC(=C1)C1=CC(C)=CC(C)=C1
Độ hòa tan
2.13e-03 g/l
logP
5.17
logS
-5.3
pKa (strongest acidic)
17.61
pKa (Strongest Basic)
7.29
PSA
87.05 Å2
Refractivity
118.57 m3·mol-1
Polarizability
45.18 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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