2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 603377
• 分子式: C22H25N5OS3
• 平均质量: 471.6618
• 单一同位素质量: 471.12212345
• SMILES: c1(nc(cs1)C)SCC(=O)N1CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1C)SCc1cccnc1)CSc1scc(n1)C
• InChI: InChI=1S/C22H25N5OS3/c1-15-9-24-21(29-13-17-5-3-7-23-10-17)26-20(15)18-6-4-8-27(11-18)19(28)14-31-22-25-16(2)12-30-22/h3,5,7,9-10,12,18H,4,6,8,11,13-14H2,1-2H3
• InChIKey: OWKVQPZAJVYABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethanone
• 别名: 5-methyl-4-(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-3-piperidinyl)-2-[(3-pyridinylmethyl)thio]pyrimidine

理论计算性质

JChem

• Acid pKa: 18.754768
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6618729
• LogD (pH = 7.4): 3.738753
• Log P: 3.7398515
• 摩尔折射率: 129.0869 cm^3
• 极化性: 49.50164 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -6.55
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 7