(6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
Thuốc Gốc
Small Molecule
CTHH: C21H25N3O2
PTK: 351.4421
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
351.4421
Monoisotopic mass
351.194677059
InChI
InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/t21-/m1/s1
InChI Key
InChIKey=VDFBMQAUECXNKR-OAQYLSRUSA-N
IUPAC Name
(6R)-2-amino-6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}-3,6-dimethyl-3,4,5,6-tetrahydropyrimidin-4-one
Traditional IUPAC Name
(6R)-2-amino-6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}-3,6-dimethyl-5H-pyrimidin-4-one
SMILES
COC1=CC(=CC=C1)C1=CC(CC[C@]2(C)CC(=O)N(C)C(N)=N2)=CC=C1
Độ hòa tan
3.84e-03 g/l
logP
3.37
logS
-5
pKa (strongest acidic)
19.17
pKa (Strongest Basic)
6.79
PSA
67.92 Å2
Refractivity
102.7 m3·mol-1
Polarizability
39.61 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
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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