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

• ChemBase编号: 561454
• 分子式: C20H25ClN6
• 平均质量: 384.9057
• 单一同位素质量: 384.18292251
• SMILES: c1(N2CCC(CC2)NCCc2nc3c([nH]2)ccc(c3)Cl)nc(cc(n1)C)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNC1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C20H25ClN6/c1-13-11-14(2)24-20(23-13)27-9-6-16(7-10-27)22-8-5-19-25-17-4-3-15(21)12-18(17)26-19/h3-4,11-12,16,22H,5-10H2,1-2H3,(H,25,26)
• InChIKey: BRDYNWFCNHVDRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.338062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8921611
• LogD (pH = 7.4): 0.3332538
• Log P: 2.668019
• 摩尔折射率: 108.7906 cm^3
• 极化性: 42.59065 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 3.92
• LOG S: -4.35
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5