4-(4-methoxyphenyl)-6-(6-methylpyridine-3-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 582433
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: N1(C(=O)c2cnc(cc2)C)Cc2c(nc(nc2c2ccc(cc2)OC)N)C1
• Canonical SMILES: COc1ccc(cc1)c1nc(N)nc2c1CN(C2)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C20H19N5O2/c1-12-3-4-14(9-22-12)19(26)25-10-16-17(11-25)23-20(21)24-18(16)13-5-7-15(27-2)8-6-13/h3-9H,10-11H2,1-2H3,(H2,21,23,24)
• InChIKey: BCBTYGSMGFUNAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-6-(6-methylpyridine-3-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 4-(4-methoxyphenyl)-6-(6-methylpyridine-3-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 4-(4-methoxyphenyl)-6-[(6-methylpyridin-3-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.359795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5135444
• LogD (pH = 7.4): 1.543468
• Log P: 1.5438625
• 摩尔折射率: 102.5475 cm^3
• 极化性: 39.382256 Å^3
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.18
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 3