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

• ChemBase编号: 491239
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(n(ncc1)C)C(NC(=O)c1cnc(nc1)c1ccncc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C17H18N6O2/c1-23-15(5-8-21-23)14(11-25-2)22-17(24)13-9-19-16(20-10-13)12-3-6-18-7-4-12/h3-10,14H,11H2,1-2H3,(H,22,24)
• InChIKey: KCQZBBLTRMGAQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.19004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.061343
• LogD (pH = 7.4): 0.06336802
• Log P: 0.06339456
• 摩尔折射率: 114.0588 cm^3
• 极化性: 35.150578 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.86
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6