N-benzyl-2-ethyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 586773
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N(C(=O)c1cnc(nc1)CC)(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1ncccc1C)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-3-20-23-12-18(13-24-20)21(26)25(14-17-9-5-4-6-10-17)15-19-16(2)8-7-11-22-19/h4-13H,3,14-15H2,1-2H3
• InChIKey: FGMPAPAXPDDEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-ethyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-benzyl-2-ethyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-benzyl-2-ethyl-N-[(3-methyl-2-pyridinyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2720501
• LogD (pH = 7.4): 3.328597
• Log P: 3.3293712
• 摩尔折射率: 102.4327 cm^3
• 极化性: 38.71592 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.89
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6