5-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 521262
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2cnc(nc2)N(C)C)CCC1
• Canonical SMILES: CN(c1ncc(cn1)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H26N6/c1-25(2)20-21-11-16(12-22-20)14-26-9-5-6-15(13-26)10-19-23-17-7-3-4-8-18(17)24-19/h3-4,7-8,11-12,15H,5-6,9-10,13-14H2,1-2H3,(H,23,24)
• InChIKey: JABIUGXKNYYPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]methyl}-N,N-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.517482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61809164
• LogD (pH = 7.4): 1.6022774
• Log P: 2.7235425
• 摩尔折射率: 105.2851 cm^3
• 极化性: 40.901043 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 2.66
• LOG S: -3.02
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5