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

• ChemBase编号: 646789
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C(=O)NC(c2c(nc(nc2)N(C2CCCCC2)C)C)C)ncoc1C
• Canonical SMILES: CC(c1cnc(nc1C)N(C1CCCCC1)C)NC(=O)c1ncoc1C
• InChI: InChI=1S/C19H27N5O2/c1-12(22-18(25)17-14(3)26-11-21-17)16-10-20-19(23-13(16)2)24(4)15-8-6-5-7-9-15/h10-12,15H,5-9H2,1-4H3,(H,22,25)
• InChIKey: SXVXLWGMVCCJJN-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)-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.306547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5011733
• LogD (pH = 7.4): 2.5097628
• Log P: 2.5098736
• 摩尔折射率: 101.1962 cm^3
• 极化性: 37.49303 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.23
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5