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

• ChemBase编号: 579632
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(nc(c(cn1)C(NC(=O)C(C)(C)C)C)C)N(C1CCCCC1)C
• Canonical SMILES: O=C(C(C)(C)C)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C19H32N4O/c1-13(21-17(24)19(3,4)5)16-12-20-18(22-14(16)2)23(6)15-10-8-7-9-11-15/h12-13,15H,7-11H2,1-6H3,(H,21,24)
• InChIKey: ONXWFDSPVZWQSM-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)-2,2-dimethylpropanamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2,2-dimethylpropanamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.328717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9192305
• LogD (pH = 7.4): 3.9278219
• Log P: 3.9279325
• 摩尔折射率: 98.741 cm^3
• 极化性: 37.697903 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5