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

• ChemBase编号: 462665
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)c3ccncc3)N(C)C)CC2)cc(=O)[nH][nH]1
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1[nH][nH]c(=O)c1)c1ccncc1)C
• InChI: InChI=1S/C18H19N7O2/c1-24(2)17-12-5-8-25(18(27)13-9-15(26)23-22-13)10-14(12)20-16(21-17)11-3-6-19-7-4-11/h3-4,6-7,9H,5,8,10H2,1-2H3,(H2,22,23,26)
• InChIKey: GKLXLZZOJBNGBB-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]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyrazol-3-one
• 别名: 5-{[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.016046
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.0322387
• LogD (pH = 7.4): -0.65222025
• Log P: 0.27147266
• 摩尔折射率: 122.6231 cm^3
• 极化性: 37.506046 Å^3
• 极化表面积: 103.35 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: 2
• Log P: -0.4
• LOG S: -2.83
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 3