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

• ChemBase编号: 591712
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N(C)C)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H22N6O2/c1-5-22-10(2)12(8-17-22)15(24)21-7-6-11-13(9-21)18-16(20(3)4)19-14(11)23/h8H,5-7,9H2,1-4H3,(H,18,19,23)
• InChIKey: KMBAMUIDCGGMIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42598158
• LogD (pH = 7.4): -0.4045308
• Log P: -0.39465237
• 摩尔折射率: 103.6763 cm^3
• 极化性: 33.351635 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.63
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3