(1H-imidazol-2-ylmethyl)(methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 577397
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(ncc(cn1)CN(Cc1ncc[nH]1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C17H19N5/c1-13-4-3-5-15(8-13)17-20-9-14(10-21-17)11-22(2)12-16-18-6-7-19-16/h3-10H,11-12H2,1-2H3,(H,18,19)
• InChIKey: ZAAFYYBGCBHLKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• 别名: (1H-imidazol-2-ylmethyl)methyl{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

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): 1.7343613
• LogD (pH = 7.4): 2.530402
• Log P: 2.5661507
• 摩尔折射率: 98.6117 cm^3
• 极化性: 34.05558 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: 1.72
• LOG S: -1.8
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5