1-cyclohexyl-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1,4-diazepane

• ChemBase编号: 595016
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(C(=O)N2CCN(C3CCCCC3)CCC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H30N4O/c1-18-24-17-21(22(25-18)19-9-4-2-5-10-19)23(28)27-14-8-13-26(15-16-27)20-11-6-3-7-12-20/h2,4-5,9-10,17,20H,3,6-8,11-16H2,1H3
• InChIKey: QLTLEAWOWUEHDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-cyclohexyl-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1,4-diazepane
• 别名: 1-cyclohexyl-4-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13626327
• LogD (pH = 7.4): 1.7612888
• Log P: 3.4445353
• 摩尔折射率: 112.9124 cm^3
• 极化性: 44.4471 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.66
• LOG S: -4.23
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3