1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 399302
• 分子式: C24H26N4OS
• 平均质量: 418.55444
• 单一同位素质量: 418.18273247
• SMILES: c1(c(c2cc(ccc2)C)cnc(n1)C)C1CN(C(=O)CSc2ncccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)CSc1ccccn1)c1cccc(c1)C
• InChI: InChI=1S/C24H26N4OS/c1-17-7-5-8-19(13-17)21-14-26-18(2)27-24(21)20-9-6-12-28(15-20)23(29)16-30-22-10-3-4-11-25-22/h3-5,7-8,10-11,13-14,20H,6,9,12,15-16H2,1-2H3
• InChIKey: DVEYJSSBAYRAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 2-methyl-5-(3-methylphenyl)-4-{1-[(2-pyridinylthio)acetyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 18.785084
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1826377
• LogD (pH = 7.4): 4.185605
• Log P: 4.1856427
• 摩尔折射率: 122.5211 cm^3
• 极化性: 48.169384 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 3.37
• LOG S: -6.17
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5