N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(methylsulfanyl)acetamide

• ChemBase编号: 568889
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: n1c(ncc(c1C)C(NC(=O)CSC)C)c1ccncc1
• Canonical SMILES: CSCC(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C15H18N4OS/c1-10(18-14(20)9-21-3)13-8-17-15(19-11(13)2)12-4-6-16-7-5-12/h4-8,10H,9H2,1-3H3,(H,18,20)
• InChIKey: INDJCWWVCXMNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(methylsulfanyl)acetamide
• 别名: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.938652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3339866
• LogD (pH = 7.4): 1.3366787
• Log P: 1.3367133
• 摩尔折射率: 95.3842 cm^3
• 极化性: 33.155884 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -3.54
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4