5-(2-aminopyrimidin-4-yl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 679359
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(nn2c(c1)CN(c1nc(ncc1)N)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: Nc1nccc(n1)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H19N7O/c19-18-20-8-7-16(22-18)24-9-4-10-25-14(12-24)11-15(23-25)17(26)21-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12H2,(H,21,26)(H2,19,20,22)
• InChIKey: AKPJRAHRIMRLSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-aminopyrimidin-4-yl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(2-aminopyrimidin-4-yl)-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-(2-aminopyrimidin-4-yl)-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.553118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.73975
• LogD (pH = 7.4): 1.8130667
• Log P: 2.0406013
• 摩尔折射率: 113.5622 cm^3
• 极化性: 36.407616 Å^3
• 极化表面积: 101.96 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: 2
• Log P: 1.73
• LOG S: -3.23
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 3