2-(dimethylamino)-7-(3-methyl-1H-pyrazole-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 863700
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1[nH]nc(c1)C)CC2)N(C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C14H18N6O2/c1-8-6-10(18-17-8)13(22)20-5-4-9-11(7-20)15-14(19(2)3)16-12(9)21/h6H,4-5,7H2,1-3H3,(H,17,18)(H,15,16,21)
• InChIKey: NAPGMGMLCMQBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-(3-methyl-1H-pyrazole-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(5-methyl-2H-pyrazole-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.947017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0636141
• LogD (pH = 7.4): -1.0348797
• Log P: -1.0233264
• 摩尔折射率: 83.031 cm^3
• 极化性: 29.770126 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.34
• LOG S: -1.57
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2