5-[(3R)-3-(5-methoxy-2',6'-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(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m0/s1
InChI Key
InChIKey=XZXVRKHUCSXVBM-AWEZNQCLSA-N
IUPAC Name
5-[(3R)-3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Traditional IUPAC Name
5-[(3R)-3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]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)=CC(=C1)C1=C(C)C=CC=C1C
Độ hòa tan
2.17e-03 g/l
logP
5.17
logS
-5.2
pKa (strongest acidic)
17.61
pKa (Strongest Basic)
7.29
PSA
87.05 Å2
Refractivity
118.57 m3·mol-1
Polarizability
44.56 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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