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

• ChemBase编号: 709373
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(c(cn1)C(NC(=O)CCNC(=O)C)C)C)N(C1CCCCC1)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N(C1CCCCC1)C)C)CCNC(=O)C
• InChI: InChI=1S/C19H31N5O2/c1-13(22-18(26)10-11-20-15(3)25)17-12-21-19(23-14(17)2)24(4)16-8-6-5-7-9-16/h12-13,16H,5-11H2,1-4H3,(H,20,25)(H,22,26)
• InChIKey: ITCWCVMSZJHCQA-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)-3-acetamidopropanamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-3-acetamidopropanamide
• 别名: N~3~-acetyl-N~1~-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.932838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2514237
• LogD (pH = 7.4): 1.2600149
• Log P: 1.2601256
• 摩尔折射率: 102.5415 cm^3
• 极化性: 38.922684 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -4.43
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7