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

• ChemBase编号: 584537
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nn2c(c1)CN(C(=O)c1cnc(nc1)C)CCC2)C(=O)NC1CC1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C17H20N6O2/c1-11-18-8-12(9-19-11)17(25)22-5-2-6-23-14(10-22)7-15(21-23)16(24)20-13-3-4-13/h7-9,13H,2-6,10H2,1H3,(H,20,24)
• InChIKey: OYMSXEVCFKXDNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51656836
• LogD (pH = 7.4): -0.51654965
• Log P: -0.5165493
• 摩尔折射率: 103.3227 cm^3
• 极化性: 33.890602 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: -2.56
• LOG S: -0.81
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3