1-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1H-imidazole-5-carboxamide

• ChemBase编号: 862557
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1(n(cnc1)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1cncn1C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C14H18N6O2/c1-19-10-15-8-12(19)14(21)16-7-11-6-13(18-9-17-11)20-2-4-22-5-3-20/h6,8-10H,2-5,7H2,1H3,(H,16,21)
• InChIKey: OYGHVWRGWPENNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1H-imidazole-5-carboxamide
• IUPAC传统名: 3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}imidazole-4-carboxamide
• 别名: 1-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.257128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69945514
• LogD (pH = 7.4): -0.5629382
• Log P: -0.56079507
• 摩尔折射率: 82.3334 cm^3
• 极化性: 29.927378 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -1.73
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4