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

• ChemBase编号: 696845
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cn(nc1)Cc1ccccc1)CC2
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H19N5O2/c1-13-21-17-12-23(8-7-16(17)18(25)22-13)19(26)15-9-20-24(11-15)10-14-5-3-2-4-6-14/h2-6,9,11H,7-8,10,12H2,1H3,(H,21,22,25)
• InChIKey: MCZPRKASMLHRDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5101578
• LogD (pH = 7.4): 0.504498
• Log P: 0.5102449
• 摩尔折射率: 109.5225 cm^3
• 极化性: 36.316757 Å^3
• 极化表面积: 79.59 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: 0.39
• LOG S: -2.08
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3