6-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-methylpyrimidin-4-amine

• ChemBase编号: 485117
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc(nc(c1)N)C)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Nc1nc(C)nc(c1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6/c1-12-20-16(19)10-18(21-12)24-8-4-5-13(11-24)9-17-22-14-6-2-3-7-15(14)23-17/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,22,23)(H2,19,20,21)
• InChIKey: SQUDBZXINZGISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-methylpyrimidin-4-amine
• 别名: 6-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.517361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16171142
• LogD (pH = 7.4): 2.2741802
• Log P: 3.2461753
• 摩尔折射率: 96.7482 cm^3
• 极化性: 36.732853 Å^3

Provided by Chembridge

• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.67