[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 406561
• 分子式: C19H23ClN6
• 平均质量: 370.87912
• 单一同位素质量: 370.16727245
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(Cc1cnc(nc1)N1CCCCC1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)Cl)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C19H23ClN6/c1-25(13-18-23-16-6-5-15(20)9-17(16)24-18)12-14-10-21-19(22-11-14)26-7-3-2-4-8-26/h5-6,9-11H,2-4,7-8,12-13H2,1H3,(H,23,24)
• InChIKey: JNBKOFVHUWVWPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.379172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4203293
• LogD (pH = 7.4): 3.279944
• Log P: 3.3162706
• 摩尔折射率: 105.4365 cm^3
• 极化性: 40.979454 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: 3.87
• LOG S: -4.2
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5