2-cyclopropyl-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}pyrimidine

• ChemBase编号: 528032
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: C(=O)(N1CCN(CC1)CCSC)c1cnc(nc1)C1CC1
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C15H22N4OS/c1-21-9-8-18-4-6-19(7-5-18)15(20)13-10-16-14(17-11-13)12-2-3-12/h10-12H,2-9H2,1H3
• InChIKey: IVRXYCLILLOZDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}pyrimidine
• 别名: 2-cyclopropyl-5-({4-[2-(methylthio)ethyl]piperazin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26231217
• LogD (pH = 7.4): 0.9869268
• Log P: 1.0918561
• 摩尔折射率: 86.7937 cm^3
• 极化性: 32.84978 Å^3
• 极化表面积: 49.33 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: -0.15
• LOG S: -2.62
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5