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

• ChemBase编号: 855421
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(c(=O)[nH]c(n2)c2ccncc2)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C20H19N5O3/c26-19-13-7-10-25(20(27)17-14-3-1-2-4-16(14)28-24-17)11-15(13)22-18(23-19)12-5-8-21-9-6-12/h5-6,8-9H,1-4,7,10-11H2,(H,22,23,26)
• InChIKey: CBGGPAVHRDBGTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95623046
• LogD (pH = 7.4): 0.95143914
• Log P: 0.9611573
• 摩尔折射率: 103.1038 cm^3
• 极化性: 37.517147 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.25
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 2