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

• ChemBase编号: 499398
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nn2c(c1)CN(c1ncccn1)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)c1ncccn1)C
• InChI: InChI=1S/C16H23N7O/c1-21(2)10-7-17-15(24)14-11-13-12-22(8-4-9-23(13)20-14)16-18-5-3-6-19-16/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,17,24)
• InChIKey: FHZRVKWZWNBFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(pyrimidin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-pyrimidin-2-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: 14.046482
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6135523
• LogD (pH = 7.4): -0.8630461
• Log P: 0.27614564
• 摩尔折射率: 105.009 cm^3
• 极化性: 34.396336 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.92
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5