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

• ChemBase编号: 785692
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C20H25N5O/c1-3-7-20(8-9-20)24-19-16-6-12-25(14(2)26)13-17(16)22-18(23-19)15-4-10-21-11-5-15/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,22,23,24)
• InChIKey: KHXPTXJLLMUYKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.308262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.259216
• LogD (pH = 7.4): 2.2871442
• Log P: 2.2875113
• 摩尔折射率: 113.0595 cm^3
• 极化性: 39.055374 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5