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

• ChemBase编号: 722158
• 分子式: C18H28N6S
• 平均质量: 360.52012
• 单一同位素质量: 360.20961593
• SMILES: n1(c(nnc1SC)CC1CCN(c2nc(nc(c2)CCC)C)CC1)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C18H28N6S/c1-5-6-15-12-16(20-13(2)19-15)24-9-7-14(8-10-24)11-17-21-22-18(25-4)23(17)3/h12,14H,5-11H2,1-4H3
• InChIKey: KDWAXVLWMFVOMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.317013
• LogD (pH = 7.4): 3.5148773
• Log P: 3.6143804
• 摩尔折射率: 107.0201 cm^3
• 极化性: 39.331524 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 3.01
• LOG S: -4.4
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6