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

• ChemBase编号: 766769
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nn2c(c1)CN(c1nc(ncc1CCC)C)CCC2)C(=O)NC1CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCCn2c(C1)cc(n2)C(=O)NC1CC1)C
• InChI: InChI=1S/C19H26N6O/c1-3-5-14-11-20-13(2)21-18(14)24-8-4-9-25-16(12-24)10-17(23-25)19(26)22-15-6-7-15/h10-11,15H,3-9,12H2,1-2H3,(H,22,26)
• InChIKey: MOSFCHYTHMIFBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7959613
• LogD (pH = 7.4): 2.3862891
• Log P: 2.4036689
• 摩尔折射率: 113.4362 cm^3
• 极化性: 37.500057 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.81
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5