5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 634671
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(C(=O)N2CCN(C3CCCCC3)CCC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N1CCCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C19H31N5O/c1-15-17(14-20-19(21-15)22(2)3)18(25)24-11-7-10-23(12-13-24)16-8-5-4-6-9-16/h14,16H,4-13H2,1-3H3
• InChIKey: XRKXILGMADKISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1901718
• LogD (pH = 7.4): 0.4368758
• Log P: 1.9722778
• 摩尔折射率: 102.4899 cm^3
• 极化性: 38.288258 Å^3
• 极化表面积: 52.57 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: 2.64
• LOG S: -3.97
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3