1-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 533590
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(Cc2cnc(nc2)C2CCCCC2)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C17H26N4O/c1-13-9-18-16(22)7-8-21(13)12-14-10-19-17(20-11-14)15-5-3-2-4-6-15/h10-11,13,15H,2-9,12H2,1H3,(H,18,22)
• InChIKey: NUJXJWVNQHOKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.859153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14735453
• LogD (pH = 7.4): 1.4980288
• Log P: 1.858221
• 摩尔折射率: 87.0443 cm^3
• 极化性: 33.6747 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.73
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3