7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 427573
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c(nc(cc1)OC)OC)CC2)N(C)C
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C17H21N5O4/c1-21(2)17-18-12-9-22(8-7-10(12)14(23)20-17)16(24)11-5-6-13(25-3)19-15(11)26-4/h5-6H,7-9H2,1-4H3,(H,18,20,23)
• InChIKey: QVMRFMUEFIJYKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006242
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2530705
• LogD (pH = 7.4): 0.2672559
• Log P: 0.2770184
• 摩尔折射率: 96.2711 cm^3
• 极化性: 35.35735 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.83
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 4