1-(2-methoxyethyl)-4-[({4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}amino)methyl]pyrrolidin-2-one

• ChemBase编号: 704619
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: [nH]1c(=O)c2c(nc1NCC1CN(C(=O)C1)CCOC)CNCC2
• Canonical SMILES: COCCN1CC(CC1=O)CNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C15H23N5O3/c1-23-5-4-20-9-10(6-13(20)21)7-17-15-18-12-8-16-3-2-11(12)14(22)19-15/h10,16H,2-9H2,1H3,(H2,17,18,19,22)
• InChIKey: ODZYILHAGCINSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-[({4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-[({4-oxo-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}amino)methyl]pyrrolidin-2-one
• 别名: 2-({[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}amino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.111236
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.656409
• LogD (pH = 7.4): -2.9391625
• Log P: -2.329661
• 摩尔折射率: 85.5818 cm^3
• 极化性: 32.496258 Å^3
• 极化表面积: 95.06 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: 5
• 质子供体: 3
• Log P: -1.5
• LOG S: -1.57
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6