N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 609336
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)Nc1ccccc1)CCCc1nccn1C
• InChI: InChI=1S/C19H22N6O/c1-24-12-10-20-17(24)9-6-11-25(2)18(26)15-13-21-19(22-14-15)23-16-7-4-3-5-8-16/h3-5,7-8,10,12-14H,6,9,11H2,1-2H3,(H,21,22,23)
• InChIKey: DGXDLTREHNNKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.815014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1613922
• LogD (pH = 7.4): 1.8564063
• Log P: 1.8949592
• 摩尔折射率: 101.2718 cm^3
• 极化性: 37.64368 Å^3
• 极化表面积: 75.94 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: 0.31
• LOG S: -3.33
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7