2-ethyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 452245
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cnc(nc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)CC)Cc1cnn(c1)C
• InChI: InChI=1S/C15H21N5O2/c1-4-14-16-8-13(9-17-14)15(21)20(5-6-22-3)11-12-7-18-19(2)10-12/h7-10H,4-6,11H2,1-3H3
• InChIKey: XSBRMIABJFOLJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4019486
• LogD (pH = 7.4): 0.40203977
• Log P: 0.40204093
• 摩尔折射率: 95.4049 cm^3
• 极化性: 31.236822 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.01
• LOG S: -1.86
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7