2-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 338971
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H19N7O2/c1-12-15(24-4-2-3-18-17(24)22-12)16(25)19-10-13-9-14(21-11-20-13)23-5-7-26-8-6-23/h2-4,9,11H,5-8,10H2,1H3,(H,19,25)
• InChIKey: DCHZVBACJBAZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.613389
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.72562355
• LogD (pH = 7.4): -0.7009064
• Log P: -0.70058185
• 摩尔折射率: 97.805 cm^3
• 极化性: 35.19174 Å^3
• 极化表面积: 97.54 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: -0.59
• LOG S: -2.58
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 4