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

• ChemBase编号: 783242
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c12c(=O)[nH]c(nc1CNCC2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C15H17N3O2/c1-20-13-5-3-2-4-10(13)8-14-17-12-9-16-7-6-11(12)15(19)18-14/h2-5,16H,6-9H2,1H3,(H,17,18,19)
• InChIKey: WNJKLCBDJYDBLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.204798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0663793
• LogD (pH = 7.4): -0.35051194
• Log P: 0.29876506
• 摩尔折射率: 76.9552 cm^3
• 极化性: 29.33966 Å^3
• 极化表面积: 62.72 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: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.84
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3