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

• ChemBase编号: 680700
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H23N5S/c1-13-5-3-7-16-17(13)23-18(22-16)15-6-4-8-24(12-15)11-14-9-20-19(25-2)21-10-14/h3,5,7,9-10,15H,4,6,8,11-12H2,1-2H3,(H,22,23)
• InChIKey: RFEIDMKRVIMAPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.759956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94429475
• LogD (pH = 7.4): 3.0272653
• Log P: 3.6464894
• 摩尔折射率: 104.0045 cm^3
• 极化性: 40.918552 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.89
• LOG S: -3.24
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4