4-ethyl-2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 656796
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCC1(N2CCN(CC2)C)CCCC1
• Canonical SMILES: CCc1nc(sc1C(=O)NCC1(CCCC1)N1CCN(CC1)C)C
• InChI: InChI=1S/C18H30N4OS/c1-4-15-16(24-14(2)20-15)17(23)19-13-18(7-5-6-8-18)22-11-9-21(3)10-12-22/h4-13H2,1-3H3,(H,19,23)
• InChIKey: ANMHKQFZILMXOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 4-ethyl-2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.868698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61797464
• LogD (pH = 7.4): 1.1543117
• Log P: 1.9379998
• 摩尔折射率: 99.0567 cm^3
• 极化性: 38.171303 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.15
• LOG S: -2.74
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5