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

• ChemBase编号: 361371
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H16N4O4/c1-8-11(9(2)21)5-12(15(23)19-8)16(24)20-4-3-10-13(6-20)17-7-18-14(10)22/h5,7H,3-4,6H2,1-2H3,(H,19,23)(H,17,18,22)
• InChIKey: LJDNLTJKWJMQTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.304359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7508308
• LogD (pH = 7.4): -1.7555288
• Log P: -1.7507586
• 摩尔折射率: 87.6908 cm^3
• 极化性: 31.81656 Å^3
• 极化表面积: 107.94 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: -1.99
• LOG S: -1.21
• 极化表面积: 115.99 Å^2
• 可自由旋转的化学键: 2