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

• ChemBase编号: 662576
• 分子式: C17H27N7S
• 平均质量: 361.50818
• 单一同位素质量: 361.2048649
• SMILES: n1(c(nnc1SC)CC1CCN(c2cc(ncn2)NC(C)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C17H27N7S/c1-12(2)20-14-10-15(19-11-18-14)24-7-5-13(6-8-24)9-16-21-22-17(25-4)23(16)3/h10-13H,5-9H2,1-4H3,(H,18,19,20)
• InChIKey: MQPLUJUNMOKSDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2127693
• LogD (pH = 7.4): 2.4762232
• Log P: 2.6314454
• 摩尔折射率: 108.251 cm^3
• 极化性: 38.787582 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.06
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6