2-[(dimethylcarbamoyl)amino]-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

• ChemBase编号: 712904
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: c12n(nc(c1)CNC(=O)CNC(=O)N(C)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CNC(=O)N(C)C)C
• InChI: InChI=1S/C17H30N6O2/c1-13(2)11-22-6-5-7-23-15(12-22)8-14(20-23)9-18-16(24)10-19-17(25)21(3)4/h8,13H,5-7,9-12H2,1-4H3,(H,18,24)(H,19,25)
• InChIKey: ZBXFAUABBBEMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 13.760059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4349685
• LogD (pH = 7.4): -1.6815699
• Log P: -0.570148
• 摩尔折射率: 108.6908 cm^3
• 极化性: 37.208916 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.96
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6