2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(pyridin-2-ylmethyl)amino)butan-1-ol

• ChemBase编号: 754728
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(ncc(CN(Cc2ncccc2)C(CO)CC)cn1)c1cc(ccc1)C
• Canonical SMILES: CCC(N(Cc1ccccn1)Cc1cnc(nc1)c1cccc(c1)C)CO
• InChI: InChI=1S/C22H26N4O/c1-3-21(16-27)26(15-20-9-4-5-10-23-20)14-18-12-24-22(25-13-18)19-8-6-7-17(2)11-19/h4-13,21,27H,3,14-16H2,1-2H3
• InChIKey: OCTWRNNQKNEQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(pyridin-2-ylmethyl)amino)butan-1-ol
• IUPAC传统名: 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(pyridin-2-ylmethyl)amino)butan-1-ol
• 别名: 2-[{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(pyridin-2-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.471189
• LogD (pH = 7.4): 3.614329
• Log P: 3.692793
• 摩尔折射率: 118.8859 cm^3
• 极化性: 42.496426 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -1.81
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 8