2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 537091
• 分子式: C16H21N5OS2
• 平均质量: 363.50084
• 单一同位素质量: 363.11875232
• SMILES: c1(nc(cs1)C)SCC(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(CSc1scc(n1)C)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H21N5OS2/c1-12-10-23-16(20-12)24-11-14(22)19-8-13-4-2-7-21(9-13)15-17-5-3-6-18-15/h3,5-6,10,13H,2,4,7-9,11H2,1H3,(H,19,22)
• InChIKey: WGPMTBUYDQGNSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• 别名: 2-[(4-methyl-1,3-thiazol-2-yl)thio]-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.805231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8323421
• LogD (pH = 7.4): 1.8345895
• Log P: 1.8346182
• 摩尔折射率: 98.3203 cm^3
• 极化性: 37.134373 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.16
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6