3-chloro-5-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 711531
• 分子式: C14H13ClN4O3
• 平均质量: 320.73102
• 单一同位素质量: 320.06761798
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cc(c(=O)[nH]c1)Cl)CC2
• Canonical SMILES: Cc1nc2CN(CCc2c(=O)[nH]1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C14H13ClN4O3/c1-7-17-11-6-19(3-2-9(11)12(20)18-7)14(22)8-4-10(15)13(21)16-5-8/h4-5H,2-3,6H2,1H3,(H,16,21)(H,17,18,20)
• InChIKey: KBIFLXHUIJVVPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1H-pyridin-2-one
• 别名: 7-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.785623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1604179
• LogD (pH = 7.4): -1.1758543
• Log P: -1.1602156
• 摩尔折射率: 81.5281 cm^3
• 极化性: 29.941582 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.31
• LOG S: -1.73
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 1