5-benzyl-2-methyl-4-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 598772
• 分子式: C24H26N4OS
• 平均质量: 418.55444
• 单一同位素质量: 418.18273247
• SMILES: C(=O)(N1CC(c2c(cnc(n2)C)Cc2ccccc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)c1nc(C)ncc1Cc1ccccc1
• InChI: InChI=1S/C24H26N4OS/c1-17-26-15-20(14-18-8-4-3-5-9-18)22(27-17)19-10-7-13-28(16-19)24(29)21-11-6-12-25-23(21)30-2/h3-6,8-9,11-12,15,19H,7,10,13-14,16H2,1-2H3
• InChIKey: IIFPLXDQDNKNTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-2-methyl-4-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 5-benzyl-2-methyl-4-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}pyrimidine
• 别名: 5-benzyl-2-methyl-4-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.495253
• LogD (pH = 7.4): 4.495664
• Log P: 4.4956694
• 摩尔折射率: 123.1049 cm^3
• 极化性: 46.575954 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: 3.46
• LOG S: -5.64
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4