N-methyl-3-pentanamido-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 677513
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(N(Cc1ncncc1)C)c1cc(NC(=O)CCCC)ccc1
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C18H22N4O2/c1-3-4-8-17(23)21-15-7-5-6-14(11-15)18(24)22(2)12-16-9-10-19-13-20-16/h5-7,9-11,13H,3-4,8,12H2,1-2H3,(H,21,23)
• InChIKey: DPYYWCPPMKWMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-pentanamido-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: N-methyl-3-pentanamido-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: N-methyl-3-(pentanoylamino)-N-(pyrimidin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.82686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9810334
• LogD (pH = 7.4): 1.981056
• Log P: 1.9810565
• 摩尔折射率: 94.3764 cm^3
• 极化性: 35.052513 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.42
• LOG S: -2.79
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7