6-(cyclohexylamino)-1-(pyridin-3-ylmethyl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase编号: 697357
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12c(ncn2Cc2cnccc2)c(=O)[nH]c(nc1=O)NC1CCCCC1
• Canonical SMILES: O=c1nc(NC2CCCCC2)[nH]c(=O)c2c1n(cn2)Cc1cccnc1
• InChI: InChI=1S/C18H20N6O2/c25-16-14-15(24(11-20-14)10-12-5-4-8-19-9-12)17(26)23-18(22-16)21-13-6-2-1-3-7-13/h4-5,8-9,11,13H,1-3,6-7,10H2,(H2,21,22,23,25,26)
• InChIKey: LYUIKXPLMAXFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclohexylamino)-1-(pyridin-3-ylmethyl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC传统名: 6-(cyclohexylamino)-1-(pyridin-3-ylmethyl)-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• 别名: 6-(cyclohexylamino)-1-(3-pyridinylmethyl)imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

理论计算性质

JChem

• Acid pKa: 9.7090225
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7951767
• LogD (pH = 7.4): 0.9563906
• Log P: 0.96094877
• 摩尔折射率: 95.1381 cm^3
• 极化性: 35.683517 Å^3
• 极化表面积: 101.27 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -1.98
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4