4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-imidazole-2-carboxamide

• ChemBase编号: 545036
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(nc(c[nH]1)C)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C15H20N6O/c1-11-8-18-13(20-11)14(22)19-9-12-4-2-7-21(10-12)15-16-5-3-6-17-15/h3,5-6,8,12H,2,4,7,9-10H2,1H3,(H,18,20)(H,19,22)
• InChIKey: KLGVOLJWFJXJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-imidazole-2-carboxamide
• IUPAC传统名: 4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-imidazole-2-carboxamide
• 别名: 4-methyl-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.284384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6092267
• LogD (pH = 7.4): 0.61325914
• Log P: 0.61336666
• 摩尔折射率: 84.3357 cm^3
• 极化性: 31.047485 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.59
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4