6-[(4-chlorophenyl)amino]-1-(2-methylprop-2-en-1-yl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase编号: 318829
• 分子式: C16H14ClN5O2
• 平均质量: 343.76766
• 单一同位素质量: 343.08360239
• SMILES: c12c(ncn2CC(=C)C)c(=O)[nH]c(nc1=O)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Nc1[nH]c(=O)c2c(c(=O)n1)n(cn2)CC(=C)C
• InChI: InChI=1S/C16H14ClN5O2/c1-9(2)7-22-8-18-12-13(22)15(24)21-16(20-14(12)23)19-11-5-3-10(17)4-6-11/h3-6,8H,1,7H2,2H3,(H2,19,20,21,23,24)
• InChIKey: WCXZGMVLQPYGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-chlorophenyl)amino]-1-(2-methylprop-2-en-1-yl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC传统名: 6-[(4-chlorophenyl)amino]-1-(2-methylprop-2-en-1-yl)-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• 别名: 6-[(4-chlorophenyl)amino]-1-(2-methyl-2-propen-1-yl)imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

理论计算性质

JChem

• Acid pKa: 9.115032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1399083
• LogD (pH = 7.4): 2.1326644
• Log P: 2.1400018
• 摩尔折射率: 91.4761 cm^3
• 极化性: 33.501408 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.31
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4