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

• ChemBase编号: 461750
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: [nH]1c(=O)c2c(nc1NCc1cc(c(c(c1)OC)OC)OC)CNCC2
• Canonical SMILES: COc1cc(CNc2nc3CNCCc3c(=O)[nH]2)cc(c1OC)OC
• InChI: InChI=1S/C17H22N4O4/c1-23-13-6-10(7-14(24-2)15(13)25-3)8-19-17-20-12-9-18-5-4-11(12)16(22)21-17/h6-7,18H,4-5,8-9H2,1-3H3,(H2,19,20,21,22)
• InChIKey: INVQEGNBCYJCKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1040125
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.4885373
• LogD (pH = 7.4): -0.77327627
• Log P: -0.16684626
• 摩尔折射率: 93.3457 cm^3
• 极化性: 35.553013 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.43
• LOG S: -2.67
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 6