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

• ChemBase编号: 689798
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C21H25N3OS/c1-14-5-3-4-6-19(14)26-17-9-11-24(12-10-17)21(25)18-13-22-20(16-7-8-16)23-15(18)2/h3-6,13,16-17H,7-12H2,1-2H3
• InChIKey: DZLQNMPPNHEHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-cyclopropyl-4-methyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-cyclopropyl-4-methyl-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): 3.4753563
• LogD (pH = 7.4): 3.47545
• Log P: 3.4754512
• 摩尔折射率: 107.6287 cm^3
• 极化性: 40.739277 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.23
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4