N-(2,6-dichloropyridin-4-yl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide

• ChemBase编号: 440970
• 分子式: C13H13Cl2N5O
• 平均质量: 326.18122
• 单一同位素质量: 325.04971542
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)Nc1cc(nc(c1)Cl)Cl
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C13H13Cl2N5O/c14-11-4-9(5-12(15)18-11)17-13(21)19-2-1-3-20-8-16-6-10(20)7-19/h4-6,8H,1-3,7H2,(H,17,18,21)
• InChIKey: DAODIRCPWFHBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dichloropyridin-4-yl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• IUPAC传统名: N-(2,6-dichloropyridin-4-yl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• 别名: N-(2,6-dichloropyridin-4-yl)-6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepine-8(9H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.38517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9186184
• LogD (pH = 7.4): 1.3611995
• Log P: 1.3936491
• 摩尔折射率: 84.2044 cm^3
• 极化性: 30.634764 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.42
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 1