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

• ChemBase编号: 365498
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(c1nc(nc(c1)C1CCNCC1)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(c1cc(nc(n1)C)C1CCNCC1)C
• InChI: InChI=1S/C20H26N6/c1-13-4-5-16-18(10-13)25-19(24-16)12-26(3)20-11-17(22-14(2)23-20)15-6-8-21-9-7-15/h4-5,10-11,15,21H,6-9,12H2,1-3H3,(H,24,25)
• InChIKey: FTJHZQYFYHJIRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7478695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38610294
• LogD (pH = 7.4): 0.81665945
• Log P: 3.219826
• 摩尔折射率: 105.0032 cm^3
• 极化性: 40.73919 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -2.87
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4