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

• ChemBase编号: 438605
• 分子式: C17H23N9S
• 平均质量: 385.48982
• 单一同位素质量: 385.17971278
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(nc(c2)N)SC)CCC1)C
• Canonical SMILES: CSc1nc(cc(n1)N)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H23N9S/c1-24-15(10-25-7-5-19-11-25)22-23-16(24)12-4-3-6-26(9-12)14-8-13(18)20-17(21-14)27-2/h5,7-8,11-12H,3-4,6,9-10H2,1-2H3,(H2,18,20,21)
• InChIKey: QDVSLXGLYSNQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC传统名: 6-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidin-4-amine
• 别名: 6-{3-[5-(1H-imidazol-1-ylmethyl)-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): -0.8291439
• LogD (pH = 7.4): 0.9725886
• Log P: 1.4210459
• 摩尔折射率: 111.1249 cm^3
• 极化性: 39.626553 Å^3
• 极化表面积: 103.57 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: 1.1
• LOG S: -2.95
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 5