3-(quinolin-6-ylmethyl)-3H,4H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 776431
• 分子式: C17H12N4O
• 平均质量: 288.30338
• 单一同位素质量: 288.10111102
• SMILES: n1(c(=O)c2c(nc1)cncc2)Cc1cc2c(nccc2)cc1
• Canonical SMILES: O=c1n(cnc2c1ccnc2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C17H12N4O/c22-17-14-5-7-18-9-16(14)20-11-21(17)10-12-3-4-15-13(8-12)2-1-6-19-15/h1-9,11H,10H2
• InChIKey: KTOMEWQRZKQKAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(quinolin-6-ylmethyl)-3H,4H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 3-(quinolin-6-ylmethyl)pyrido[3,4-d]pyrimidin-4-one
• 别名: 3-(quinolin-6-ylmethyl)pyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5759209
• LogD (pH = 7.4): 1.6123867
• Log P: 1.6128732
• 摩尔折射率: 84.1731 cm^3
• 极化性: 32.137016 Å^3
• 极化表面积: 58.45 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: 0
• Log P: 1.09
• LOG S: -2.24
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 2