N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 819396
• 分子式: C19H30N6S
• 平均质量: 374.5467
• 单一同位素质量: 374.22526599
• SMILES: c1(n(c(cn1)CNC1CCN(c2nc(nc(c2)CCC)C)CC1)C)SC
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCc1cnc(n1C)SC
• InChI: InChI=1S/C19H30N6S/c1-5-6-16-11-18(23-14(2)22-16)25-9-7-15(8-10-25)20-12-17-13-21-19(26-4)24(17)3/h11,13,15,20H,5-10,12H2,1-4H3
• InChIKey: FMGZXNMUJFPWIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0116783
• LogD (pH = 7.4): 1.8361405
• Log P: 3.3061793
• 摩尔折射率: 110.6384 cm^3
• 极化性: 41.805004 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.03
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7