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

• ChemBase编号: 863307
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cnc(nc1)c1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)c1ccncc1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H20N6O2/c1-23-12-14(9-22-23)13-24(7-8-26-2)18(25)16-10-20-17(21-11-16)15-3-5-19-6-4-15/h3-6,9-12H,7-8,13H2,1-2H3
• InChIKey: ZRLZMDYYPSIEQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.36062095
• LogD (pH = 7.4): 0.36261797
• Log P: 0.36264348
• 摩尔折射率: 119.4078 cm^3
• 极化性: 36.987385 Å^3
• 极化表面积: 86.03 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: 6
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.24
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7