5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Thuốc Gốc
Small Molecule
CTHH: C23H24N4O
PTK: 372.4629
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
372.4629
Monoisotopic mass
372.19501141
InChI
InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/t15-/m0/s1
InChI Key
InChIKey=QVXYJVHNRPNRJL-HNNXBMFYSA-N
IUPAC Name
5-[(3R)-3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Traditional IUPAC Name
5-[(3R)-3-[3-methoxy-5-(4-methylphenyl)phenyl]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(C)C=C1
Độ hòa tan
2.69e-03 g/l
logP
4.65
logS
-5.1
pKa (strongest acidic)
17.61
pKa (Strongest Basic)
7.29
PSA
87.05 Å2
Refractivity
113.53 m3·mol-1
Polarizability
43.06 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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