4-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 748489
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(c2ncncc2)CCC1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C17H20N6OS/c1-22-12-20-21-17(22)25-16-5-4-14(24-16)10-23-8-2-3-13(9-23)15-6-7-18-11-19-15/h4-7,11-13H,2-3,8-10H2,1H3
• InChIKey: GCGMVUCOCXFFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 4-[1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]pyrimidine
• 别名: 4-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)piperidin-3-yl]pyrimidine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5891342
• LogD (pH = 7.4): 1.147988
• Log P: 1.7154036
• 摩尔折射率: 99.368 cm^3
• 极化性: 37.142685 Å^3
• 极化表面积: 72.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.75
• 极化表面积: 72.87 Å^2