2,4-dimethyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 599115
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H23N3OS/c1-13-6-4-5-7-18(13)24-16-8-10-22(11-9-16)19(23)17-12-20-15(3)21-14(17)2/h4-7,12,16H,8-11H2,1-3H3
• InChIKey: FGEOKLBUVIXZJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidine
• 别名: 2,4-dimethyl-5-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7600002
• LogD (pH = 7.4): 2.7602508
• Log P: 2.7602541
• 摩尔折射率: 100.2295 cm^3
• 极化性: 37.785397 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.73
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3