N-methyl-2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 552644
• 分子式: C18H27N7S
• 平均质量: 373.51888
• 单一同位素质量: 373.2048649
• SMILES: n1(c(nnc1SC)CC1CCN(c2nc(c3c(n2)CCC3)NC)CC1)C
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C18H27N7S/c1-19-16-13-5-4-6-14(13)20-17(21-16)25-9-7-12(8-10-25)11-15-22-23-18(26-3)24(15)2/h12H,4-11H2,1-3H3,(H,19,20,21)
• InChIKey: ZYPDOZANMJRSHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-methyl-2-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2602186
• LogD (pH = 7.4): 2.578721
• Log P: 2.8239925
• 摩尔折射率: 111.1735 cm^3
• 极化性: 39.753098 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.29
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5