N-[1-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopentanecarboxamide

• ChemBase编号: 618241
• 分子式: C20H28N6OS
• 平均质量: 400.54092
• 单一同位素质量: 400.20453055
• SMILES: c1(n(ncc1)C1CCN(Cc2cnc(nc2)SC)CC1)NC(=O)C1CCCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C20H28N6OS/c1-28-20-21-12-15(13-22-20)14-25-10-7-17(8-11-25)26-18(6-9-23-26)24-19(27)16-4-2-3-5-16/h6,9,12-13,16-17H,2-5,7-8,10-11,14H2,1H3,(H,24,27)
• InChIKey: MVOWMGITOJJWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopentanecarboxamide
• IUPAC传统名: N-[2-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopentanecarboxamide
• 别名: N-[1-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.811517
• LogD (pH = 7.4): 2.3119507
• Log P: 2.531813
• 摩尔折射率: 125.1118 cm^3
• 极化性: 43.147873 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.31
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5