2-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}formamido)-N,N-dimethylpropanamide

• ChemBase编号: 566362
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c(C(=O)NC(C(=O)N(C)C)C)cccn1)N(C1CCCCC1)C
• Canonical SMILES: CC(C(=O)N(C)C)NC(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-13(18(24)21(2)3)20-17(23)15-11-8-12-19-16(15)22(4)14-9-6-5-7-10-14/h8,11-14H,5-7,9-10H2,1-4H3,(H,20,23)
• InChIKey: CDJWBWMVYWOGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}formamido)-N,N-dimethylpropanamide
• IUPAC传统名: 2-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}formamido)-N,N-dimethylpropanamide
• 别名: 2-[cyclohexyl(methyl)amino]-N-[2-(dimethylamino)-1-methyl-2-oxoethyl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.25877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8734707
• LogD (pH = 7.4): 2.016622
• Log P: 2.0188189
• 摩尔折射率: 95.8266 cm^3
• 极化性: 35.990524 Å^3
• 极化表面积: 65.54 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: 2.08
• LOG S: -3.4
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5