2-cyclopropyl-4-methyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 555925
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C20H25N3OS/c1-14-18(13-21-19(22-14)15-7-8-15)20(24)23-11-3-2-5-16(23)9-10-17-6-4-12-25-17/h4,6,12-13,15-16H,2-3,5,7-11H2,1H3
• InChIKey: BEDXNPYBONRANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-cyclopropyl-4-methyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-cyclopropyl-4-methyl-5-({2-[2-(2-thienyl)ethyl]-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): 3.9069002
• LogD (pH = 7.4): 3.9069932
• Log P: 3.9069943
• 摩尔折射率: 101.0339 cm^3
• 极化性: 38.268085 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.11
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5