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

• ChemBase编号: 522845
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)CCc1cnccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)CCc1cccnc1
• InChI: InChI=1S/C20H19N5O2/c26-18(7-6-14-4-3-9-21-12-14)25-11-8-15-17(13-25)23-19(24-20(15)27)16-5-1-2-10-22-16/h1-5,9-10,12H,6-8,11,13H2,(H,23,24,27)
• InChIKey: MQHDBFDWBCVDAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.691521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49454072
• LogD (pH = 7.4): 0.5668686
• Log P: 0.5873257
• 摩尔折射率: 100.6436 cm^3
• 极化性: 37.985947 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.47
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4