N-[2-(methylsulfanyl)ethyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 362811
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCSC)CCC1
• Canonical SMILES: CSCCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H28N4OS/c1-28-14-12-23-22(27)17-9-6-13-26(15-17)21-18-10-5-11-19(18)24-20(25-21)16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,23,27)
• InChIKey: ZWJCEHYGASYEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)ethyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-[2-(methylsulfanyl)ethyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• 别名: N-[2-(methylthio)ethyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1071725
• LogD (pH = 7.4): 4.4912777
• Log P: 4.499275
• 摩尔折射率: 127.4056 cm^3
• 极化性: 44.70453 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.6
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5