N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 786080
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nc(c(cn1)C(NC(=O)c1ncsc1)C)C)N(C1CCCCC1)C
• Canonical SMILES: CC(c1cnc(nc1C)N(C1CCCCC1)C)NC(=O)c1cscn1
• InChI: InChI=1S/C18H25N5OS/c1-12(21-17(24)16-10-25-11-20-16)15-9-19-18(22-13(15)2)23(3)14-7-5-4-6-8-14/h9-12,14H,4-8H2,1-3H3,(H,21,24)
• InChIKey: OOGIDZWLPYJUKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.47542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.018513
• LogD (pH = 7.4): 3.027103
• Log P: 3.0272136
• 摩尔折射率: 100.5455 cm^3
• 极化性: 37.52629 Å^3
• 极化表面积: 71.01 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: 3.52
• LOG S: -5.8
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5