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

• ChemBase编号: 417335
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c[nH]c(=O)cc1)CC2)N(C)C
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C15H17N5O3/c1-19(2)15-17-11-8-20(6-5-10(11)13(22)18-15)14(23)9-3-4-12(21)16-7-9/h3-4,7H,5-6,8H2,1-2H3,(H,16,21)(H,17,18,22)
• InChIKey: PEOVJDAYLHCTKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.99509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5982387
• LogD (pH = 7.4): -1.568069
• Log P: -1.5577947
• 摩尔折射率: 85.6049 cm^3
• 极化性: 31.017612 Å^3
• 极化表面积: 94.11 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: 2
• Log P: -1.6
• LOG S: -1.44
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 2