2-[3-(dimethylamino)pyrrolidin-1-yl]-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

• ChemBase编号: 488669
• 分子式: C20H36N6O
• 平均质量: 376.53944
• 单一同位素质量: 376.2950598
• SMILES: c12n(nc(c1)CNC(=O)CN1CC(CC1)N(C)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CN1CCC(C1)N(C)C)C
• InChI: InChI=1S/C20H36N6O/c1-16(2)12-24-7-5-8-26-19(14-24)10-17(22-26)11-21-20(27)15-25-9-6-18(13-25)23(3)4/h10,16,18H,5-9,11-15H2,1-4H3,(H,21,27)
• InChIKey: QLJCXRZBEVMQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-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-[3-(dimethylamino)pyrrolidin-1-yl]-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• 别名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.044229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.8723083
• LogD (pH = 7.4): -2.6020002
• Log P: 0.27967355
• 摩尔折射率: 121.4319 cm^3
• 极化性: 42.686718 Å^3
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.26
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 7