(6R)-2-amino-6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}-3,6-dimethyl-3,4,5,6-tetrahydropyrimidin-4-one

• ChemBase编号: 5163
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: COc1cccc(c1)c1cccc(CC[C@]2(C)CC(=O)N(C)C(=N2)N)c1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)CC[C@]1(C)CC(=O)N(C(=N1)N)C
• 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
• InChIKey: VDFBMQAUECXNKR-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-2-amino-6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}-3,6-dimethyl-3,4,5,6-tetrahydropyrimidin-4-one
• IUPAC传统名: (6R)-2-amino-6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}-3,6-dimethyl-5H-pyrimidin-4-one
• 别名: (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one

登记号

• PubChem SID: 99443990; 160968593
• PubChem CID: 16040323

理论计算性质

JChem

• Acid pKa: 19.172722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0887852
• LogD (pH = 7.4): 3.273248
• Log P: 3.3678973
• 摩尔折射率: 102.6978 cm^3
• 极化性: 40.807487 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.5
• LOG S: -4.96
• 溶解度: 3.84e-03 g/l

详细说明

DrugBank - DB07519

Drug information: experimental