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

• ChemBase编号: 313309
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccncc3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C20H22N6O2/c1-3-9-26-13(2)16(11-22-26)20(28)25-10-6-15-17(12-25)23-18(24-19(15)27)14-4-7-21-8-5-14/h4-5,7-8,11H,3,6,9-10,12H2,1-2H3,(H,23,24,27)
• InChIKey: COMPSSQRKRGMDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4961944
• LogD (pH = 7.4): 0.4914467
• Log P: 0.50116545
• 摩尔折射率: 117.8458 cm^3
• 极化性: 39.024376 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.63
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4