N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 422201
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1c2c([nH]c1CCNc1nc(nc(c1)C1CNCCC1)C)ccc(c2C)C
• Canonical SMILES: Cc1nc(NCCc2nc3c([nH]2)ccc(c3C)C)cc(n1)C1CCCNC1
• InChI: InChI=1S/C21H28N6/c1-13-6-7-17-21(14(13)2)27-19(26-17)8-10-23-20-11-18(24-15(3)25-20)16-5-4-9-22-12-16/h6-7,11,16,22H,4-5,8-10,12H2,1-3H3,(H,26,27)(H,23,24,25)
• InChIKey: RDIMTAGXILYTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.17982
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0400457
• LogD (pH = 7.4): 1.1490493
• Log P: 3.5097127
• 摩尔折射率: 110.355 cm^3
• 极化性: 42.425167 Å^3
• 极化表面积: 78.52 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: 3
• Log P: 3.39
• LOG S: -3.75
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5