3-methyl-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-3-(thian-4-yl)urea

• ChemBase编号: 624329
• 分子式: C20H25N3OS2
• 平均质量: 387.562
• 单一同位素质量: 387.14390444
• SMILES: C(=O)(N(C1CCSCC1)C)Nc1ccc(SCCc2ncccc2)cc1
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)SCCc1ccccn1)C1CCSCC1
• InChI: InChI=1S/C20H25N3OS2/c1-23(18-10-13-25-14-11-18)20(24)22-17-5-7-19(8-6-17)26-15-9-16-4-2-3-12-21-16/h2-8,12,18H,9-11,13-15H2,1H3,(H,22,24)
• InChIKey: LVDKIPLIQCFVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-3-(thian-4-yl)urea
• IUPAC传统名: 3-methyl-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-3-(thian-4-yl)urea
• 别名: N-methyl-N'-{4-[(2-pyridin-2-ylethyl)thio]phenyl}-N-(tetrahydro-2H-thiopyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.454668
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2569385
• LogD (pH = 7.4): 3.5223036
• Log P: 3.5271475
• 摩尔折射率: 113.2852 cm^3
• 极化性: 43.229134 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.34
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6