1-{4-[(2-propoxyethyl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 607991
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(nc2c(c1NCCOCCC)CCN(C2)C(=O)C)c1ccncc1
• Canonical SMILES: CCCOCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C19H25N5O2/c1-3-11-26-12-9-21-19-16-6-10-24(14(2)25)13-17(16)22-18(23-19)15-4-7-20-8-5-15/h4-5,7-8H,3,6,9-13H2,1-2H3,(H,21,22,23)
• InChIKey: MXCHHDWCJIPXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-propoxyethyl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2-propoxyethyl)amino]-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N-(2-propoxyethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.438795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4770747
• LogD (pH = 7.4): 1.5068733
• Log P: 1.5072658
• 摩尔折射率: 112.4012 cm^3
• 极化性: 38.637142 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.21
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7