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

• ChemBase编号: 861121
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1c[nH]c(=O)cc1)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1ccc(=O)[nH]c1)c1ccncc1)C
• InChI: InChI=1S/C20H20N6O2/c1-25(2)19-15-7-10-26(20(28)14-3-4-17(27)22-11-14)12-16(15)23-18(24-19)13-5-8-21-9-6-13/h3-6,8-9,11H,7,10,12H2,1-2H3,(H,22,27)
• InChIKey: OJLZIQUEFMBXSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2272161
• LogD (pH = 7.4): 1.2544034
• Log P: 1.2550217
• 摩尔折射率: 117.7207 cm^3
• 极化性: 39.789276 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.72
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3