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

• ChemBase编号: 572505
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)c3cnccc3)N(C)C)CC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1ccc([nH]c1=O)C)c1cccnc1)C
• InChI: InChI=1S/C21H22N6O2/c1-13-6-7-16(20(28)23-13)21(29)27-10-8-15-17(12-27)24-18(25-19(15)26(2)3)14-5-4-9-22-11-14/h4-7,9,11H,8,10,12H2,1-3H3,(H,23,28)
• InChIKey: RCSCOGCYKMHSHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4888384
• LogD (pH = 7.4): 1.510486
• Log P: 1.5109477
• 摩尔折射率: 123.6149 cm^3
• 极化性: 41.630047 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: 0.13
• LOG S: -3.47
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3