4-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1H-imidazole-2-carboxamide

• ChemBase编号: 710758
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1(nc(c[nH]1)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1[nH]cc(n1)C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C14H18N6O2/c1-10-7-15-13(19-10)14(21)16-8-11-6-12(18-9-17-11)20-2-4-22-5-3-20/h6-7,9H,2-5,8H2,1H3,(H,15,19)(H,16,21)
• InChIKey: RBVMUBCDEVPJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1H-imidazole-2-carboxamide
• IUPAC传统名: 4-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1H-imidazole-2-carboxamide
• 别名: 4-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.273576
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22240241
• LogD (pH = 7.4): -0.19596142
• Log P: -0.1955572
• 摩尔折射率: 81.6279 cm^3
• 极化性: 29.93619 Å^3
• 极化表面积: 96.03 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: 5
• 质子供体: 2
• Log P: -1.01
• LOG S: -1.85
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4