2-(pyridin-2-yl)-7-(1H-pyrrole-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 655074
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)c1[nH]ccc1)CC2
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C17H15N5O2/c23-16-11-6-9-22(17(24)13-5-3-8-19-13)10-14(11)20-15(21-16)12-4-1-2-7-18-12/h1-5,7-8,19H,6,9-10H2,(H,20,21,23)
• InChIKey: QZIQKOJULLDVAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-7-(1H-pyrrole-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(pyridin-2-yl)-7-(1H-pyrrole-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-pyridin-2-yl-7-(1H-pyrrol-2-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.691437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37927598
• LogD (pH = 7.4): 0.361014
• Log P: 0.38014928
• 摩尔折射率: 88.7844 cm^3
• 极化性: 32.71664 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.2
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2