1-[(1-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 756238
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: n1n(cc(n1)CN1CC(CC1)O)C1CCN(c2nc(ncc2)SC)CC1
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)n1nnc(c1)CN1CCC(C1)O
• InChI: InChI=1S/C17H25N7OS/c1-26-17-18-6-2-16(19-17)23-8-3-14(4-9-23)24-11-13(20-21-24)10-22-7-5-15(25)12-22/h2,6,11,14-15,25H,3-5,7-10,12H2,1H3
• InChIKey: BQRRZRSBTZKMHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846585
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.39069366
• LogD (pH = 7.4): 1.1024233
• Log P: 1.1970752
• 摩尔折射率: 115.8301 cm^3
• 极化性: 39.16663 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.54
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5