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

• ChemBase编号: 695857
• 分子式: C16H25N7S
• 平均质量: 347.4816
• 单一同位素质量: 347.18921484
• SMILES: n1(c(nnc1SC)CC1CCN(c2nc(ccn2)NCC)CC1)C
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C16H25N7S/c1-4-17-13-5-8-18-15(19-13)23-9-6-12(7-10-23)11-14-20-21-16(24-3)22(14)2/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,17,18,19)
• InChIKey: MHIBAOPIZLPHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidin-4-amine
• 别名: N-ethyl-2-(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): 1.0800358
• LogD (pH = 7.4): 2.1467865
• Log P: 2.2991989
• 摩尔折射率: 103.4647 cm^3
• 极化性: 36.954086 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: 2.29
• LOG S: -3.69
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6