N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase编号: 524012
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NC(c1c(nc(nc1)N(C1CCCCC1)C)C)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-14(23-20(28)19(27)18-11-8-12-25(18)3)17-13-22-21(24-15(17)2)26(4)16-9-6-5-7-10-16/h8,11-14,16H,5-7,9-10H2,1-4H3,(H,23,28)
• InChIKey: MUNSVZYHRHUWQH-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)-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.086914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0570905
• LogD (pH = 7.4): 3.065672
• Log P: 3.0657907
• 摩尔折射率: 110.1836 cm^3
• 极化性: 41.29995 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.35
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6