6-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase编号: 337922
• 分子式: C16H26N8S
• 平均质量: 362.49624
• 单一同位素质量: 362.20011387
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2nc(nc(c2)N)SC)CCC1)C
• Canonical SMILES: CSc1nc(cc(n1)N)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C16H26N8S/c1-22(2)10-14-20-21-15(23(14)3)11-6-5-7-24(9-11)13-8-12(17)18-16(19-13)25-4/h8,11H,5-7,9-10H2,1-4H3,(H2,17,18,19)
• InChIKey: QHGHSJGFPMWPKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2857977
• LogD (pH = 7.4): 1.0864464
• Log P: 1.5327636
• 摩尔折射率: 107.2035 cm^3
• 极化性: 38.48349 Å^3
• 极化表面积: 88.99 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.0
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5