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

• ChemBase编号: 546346
• 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)C(Nc1nc(nc(c1)C1CCNCC1)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(Nc1cc(nc(n1)C)C1CCNCC1)C
• InChI: InChI=1S/C20H26N6/c1-12-4-5-16-18(10-12)26-20(25-16)13(2)22-19-11-17(23-14(3)24-19)15-6-8-21-9-7-15/h4-5,10-11,13,15,21H,6-9H2,1-3H3,(H,25,26)(H,22,23,24)
• InChIKey: ITUKMDDIQJUPKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682253
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.49831846
• LogD (pH = 7.4): 0.69527155
• Log P: 3.089325
• 摩尔折射率: 105.2623 cm^3
• 极化性: 40.739395 Å^3
• 极化表面积: 78.52 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: 3
• Log P: 2.88
• LOG S: -3.21
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4