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

• ChemBase编号: 625846
• 分子式: C18H21N7S
• 平均质量: 367.47124
• 单一同位素质量: 367.15791471
• SMILES: n1c(nc(n1C1CCN(CC1)C)CSc1ncccn1)c1ncccc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CSc1ncccn1)c1ccccn1
• InChI: InChI=1S/C18H21N7S/c1-24-11-6-14(7-12-24)25-16(13-26-18-20-9-4-10-21-18)22-17(23-25)15-5-2-3-8-19-15/h2-5,8-10,14H,6-7,11-13H2,1H3
• InChIKey: BSEZUYBOQJRXBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0883158
• LogD (pH = 7.4): 0.6236501
• Log P: 2.0750606
• 摩尔折射率: 125.9252 cm^3
• 极化性: 40.13235 Å^3
• 极化表面积: 72.62 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: 0
• Log P: 2.28
• LOG S: -2.82
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5