4-cyclobutaneamido-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 461352
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(N(C(c1ncncc1)C)C)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)C(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C19H22N4O2/c1-13(17-10-11-20-12-21-17)23(2)19(25)15-6-8-16(9-7-15)22-18(24)14-4-3-5-14/h6-14H,3-5H2,1-2H3,(H,22,24)
• InChIKey: FQWHPMPCGUPHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-methyl-N-(1-pyrimidin-4-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.455108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1844902
• LogD (pH = 7.4): 2.1845117
• Log P: 2.1845124
• 摩尔折射率: 97.0416 cm^3
• 极化性: 36.166454 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.56
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5