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

• ChemBase编号: 571456
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)c3ccncc3)N(C)C)CC2)c(=O)[nH]cnc1
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1cnc[nH]c1=O)c1ccncc1)C
• InChI: InChI=1S/C19H19N7O2/c1-25(2)17-13-5-8-26(19(28)14-9-21-11-22-18(14)27)10-15(13)23-16(24-17)12-3-6-20-7-4-12/h3-4,6-7,9,11H,5,8,10H2,1-2H3,(H,21,22,27)
• InChIKey: MPZGDWVCGIXDDZ-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]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.153389
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8688097
• LogD (pH = 7.4): 0.88941133
• Log P: 0.8967086
• 摩尔折射率: 114.6097 cm^3
• 极化性: 38.93323 Å^3
• 极化表面积: 103.68 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: 6
• 质子供体: 1
• Log P: -1.39
• LOG S: -2.07
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 3