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

• ChemBase编号: 424842
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(nc(c(cn1)C(NC(=O)CNC)C)C)N(C1CCCCC1)C
• Canonical SMILES: CNCC(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C17H29N5O/c1-12(20-16(23)11-18-3)15-10-19-17(21-13(15)2)22(4)14-8-6-5-7-9-14/h10,12,14,18H,5-9,11H2,1-4H3,(H,20,23)
• InChIKey: JAJBEORBIKUVGY-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-(methylamino)acetamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(methylamino)acetamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(methylamino)acetamide

理论计算性质

JChem

• Acid pKa: 14.008232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3426387
• LogD (pH = 7.4): 0.22282131
• Log P: 1.6368467
• 摩尔折射率: 93.1729 cm^3
• 极化性: 35.54281 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 1.8
• LOG S: -3.07
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6