2-{[(3-methoxyphenyl)methyl](methyl)amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 440390
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(c1nc2CNCCc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H20N4O2/c1-20(10-11-4-3-5-12(8-11)22-2)16-18-14-9-17-7-6-13(14)15(21)19-16/h3-5,8,17H,6-7,9-10H2,1-2H3,(H,18,19,21)
• InChIKey: MWMNYPXLAHDTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-methoxyphenyl)methyl](methyl)amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[(3-methoxyphenyl)methyl](methyl)amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-[(3-methoxybenzyl)(methyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Log P: 0.39625496
• 摩尔折射率: 85.714 cm^3
• 极化性: 32.318874 Å^3
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.073147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.912661
• LogD (pH = 7.4): -0.19621736

Provided by Chembridge

• Log P: 1.83
• LOG S: -2.95
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2