1-methyl-2-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 348702
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H23N5S/c1-23-17-6-4-3-5-16(17)22-18(23)15-7-9-24(10-8-15)13-14-11-20-19(25-2)21-12-14/h3-6,11-12,15H,7-10,13H2,1-2H3
• InChIKey: PXZMQKXFUNACIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1,3-benzodiazole
• 别名: 1-methyl-2-(1-{[2-(methylthio)pyrimidin-5-yl]methyl}piperidin-4-yl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73573947
• LogD (pH = 7.4): 2.7569835
• Log P: 3.2008364
• 摩尔折射率: 104.014 cm^3
• 极化性: 40.91566 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.17
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4