[(2-cyclohexylpyrimidin-5-yl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 561953
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(ncc(cn1)CN(Cc1ncc[nH]1)C)C1CCCCC1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C16H23N5/c1-21(12-15-17-7-8-18-15)11-13-9-19-16(20-10-13)14-5-3-2-4-6-14/h7-10,14H,2-6,11-12H2,1H3,(H,17,18)
• InChIKey: UIIDZGOTFNGNJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-(2-cyclohexylpyrimidin-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3629245
• LogD (pH = 7.4): 2.16287
• Log P: 2.1989188
• 摩尔折射率: 83.986 cm^3
• 极化性: 32.2365 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.55
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5