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

• ChemBase编号: 375073
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(N2CCC(NC(c3nc4c([nH]3)ccc(c4)C)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NC(c1[nH]c2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C21H28N6/c1-13-5-6-18-19(11-13)26-20(25-18)16(4)24-17-7-9-27(10-8-17)21-22-14(2)12-15(3)23-21/h5-6,11-12,16-17,24H,7-10H2,1-4H3,(H,25,26)
• InChIKey: BKHONTDMXYGCRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.048937574
• LogD (pH = 7.4): 1.858322
• Log P: 2.9091473
• 摩尔折射率: 108.8215 cm^3
• 极化性: 42.58878 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 4.03
• LOG S: -4.29
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4