4-hydroxy-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 671241
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1ccccn1)Cc1nccn1C
• InChI: InChI=1S/C16H16N6O2/c1-21-8-7-18-13(21)10-22(2)16(24)11-9-19-14(20-15(11)23)12-5-3-4-6-17-12/h3-9H,10H2,1-2H3,(H,19,20,23)
• InChIKey: QIODOPJGXPIGRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.6099825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1976943
• LogD (pH = 7.4): 1.7504945
• Log P: 1.7690666
• 摩尔折射率: 98.5618 cm^3
• 极化性: 33.248314 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.23
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4