N-methyl-3-(2-methylphenyl)-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide

• ChemBase编号: 738739
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(=O)(CC(c1c(C)cccc1)c1ccccc1)N(Cc1ncncc1)C
• Canonical SMILES: O=C(N(Cc1ccncn1)C)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-17-8-6-7-11-20(17)21(18-9-4-3-5-10-18)14-22(26)25(2)15-19-12-13-23-16-24-19/h3-13,16,21H,14-15H2,1-2H3
• InChIKey: ADKVOQUIKMXZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methylphenyl)-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-(2-methylphenyl)-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide
• 别名: N-methyl-3-(2-methylphenyl)-3-phenyl-N-(4-pyrimidinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5126283
• LogD (pH = 7.4): 3.5126512
• Log P: 3.5126514
• 摩尔折射率: 104.0217 cm^3
• 极化性: 39.923897 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.57
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6