3-cyclohexyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 825349
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C18H25N5OS/c24-17(15-11-21-22-16(15)13-5-2-1-3-6-13)19-9-7-14-12-25-18-20-8-4-10-23(14)18/h11-13H,1-10H2,(H,19,24)(H,21,22)
• InChIKey: ANVMIFACFIKDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.339465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4127592
• LogD (pH = 7.4): 1.6636411
• Log P: 1.7802426
• 摩尔折射率: 103.5575 cm^3
• 极化性: 38.213295 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 2.55
• LOG S: -4.0
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5