5-methyl-5-(4-methylpent-3-en-1-yl)-1-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}piperidin-2-one

• ChemBase编号: 687670
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n1c(scc1CN1C(=O)CCC(C1)(CCC=C(C)C)C)c1ncccn1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1csc(n1)c1ncccn1)C
• InChI: InChI=1S/C20H26N4OS/c1-15(2)6-4-8-20(3)9-7-17(25)24(14-20)12-16-13-26-19(23-16)18-21-10-5-11-22-18/h5-6,10-11,13H,4,7-9,12,14H2,1-3H3
• InChIKey: YXNOUUODKLIOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}piperidin-2-one
• IUPAC传统名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}piperidin-2-one
• 别名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8143437
• LogD (pH = 7.4): 3.814344
• Log P: 3.814344
• 摩尔折射率: 125.7675 cm^3
• 极化性: 40.122856 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 3.88
• LOG S: -5.29
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6