dimethyl({[4-methyl-5-(1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase编号: 775150
• 分子式: C19H31N7S
• 平均质量: 389.56134
• 单一同位素质量: 389.23616503
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2cnc(nc2)SCCC)CCC1)C
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H31N7S/c1-5-9-27-19-20-10-15(11-21-19)12-26-8-6-7-16(13-26)18-23-22-17(25(18)4)14-24(2)3/h10-11,16H,5-9,12-14H2,1-4H3
• InChIKey: HQBYYRPINCIJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-methyl-5-(1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-methyl-5-(1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-1,2,4-triazol-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-[4-methyl-5-(1-{[2-(propylthio)pyrimidin-5-yl]methyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2909434
• LogD (pH = 7.4): 1.3636669
• Log P: 1.7816797
• 摩尔折射率: 115.312 cm^3
• 极化性: 43.24451 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.41
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 8