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

• ChemBase编号: 419318
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)CN1CCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)CN1CCCCC1
• InChI: InChI=1S/C19H23N5O2/c25-17(13-23-8-2-1-3-9-23)24-10-6-15-16(12-24)21-18(22-19(15)26)14-5-4-7-20-11-14/h4-5,7,11H,1-3,6,8-10,12-13H2,(H,21,22,26)
• InChIKey: FRINXKGMVGIGFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.983015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4250479
• LogD (pH = 7.4): -0.6962638
• Log P: -0.38249326
• 摩尔折射率: 99.4206 cm^3
• 极化性: 37.454487 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.19
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3