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

• ChemBase编号: 685049
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1c[nH]c(=O)cc1)CC2
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C18H15N5O3/c24-15-4-3-12(9-20-15)18(26)23-7-5-13-14(10-23)21-16(22-17(13)25)11-2-1-6-19-8-11/h1-4,6,8-9H,5,7,10H2,(H,20,24)(H,21,22,25)
• InChIKey: JZHUASVFZOSIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-oxo-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[4-oxo-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyridin-2-one
• 别名: 7-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-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: 8.941179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1863528
• LogD (pH = 7.4): -1.1954215
• Log P: -1.1844993
• 摩尔折射率: 95.2504 cm^3
• 极化性: 34.851963 Å^3
• 极化表面积: 103.76 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: 5
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.36
• 极化表面积: 111.81 Å^2
• 可自由旋转的化学键: 2