4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 671473
• 分子式: C18H27N7S
• 平均质量: 373.51888
• 单一同位素质量: 373.2048649
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)SC)CC1)CN1CCCC1)C
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H27N7S/c1-23-16(13-24-9-3-4-10-24)21-22-17(23)14-6-11-25(12-7-14)15-5-8-19-18(20-15)26-2/h5,8,14H,3-4,6-7,9-13H2,1-2H3
• InChIKey: UBQBKWZZMFZSRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.11721899
• LogD (pH = 7.4): 1.8406558
• Log P: 2.017122
• 摩尔折射率: 109.8846 cm^3
• 极化性: 40.292564 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 1.96
• LOG S: -2.59
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5