2-(4-methyl-1H-pyrazol-1-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide

• ChemBase编号: 831662
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(ncc(c1C)C(NC(=O)Cn1ncc(c1)C)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)Cn1ncc(c1)C
• InChI: InChI=1S/C18H20N6O/c1-12-8-21-24(10-12)11-17(25)22-13(2)16-9-20-18(23-14(16)3)15-4-6-19-7-5-15/h4-10,13H,11H2,1-3H3,(H,22,25)
• InChIKey: DIRZPNIAMSUVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrazol-1-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(4-methylpyrazol-1-yl)acetamide
• 别名: 2-(4-methyl-1H-pyrazol-1-yl)-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.379392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3089164
• LogD (pH = 7.4): 1.3117096
• Log P: 1.3117458
• 摩尔折射率: 116.3475 cm^3
• 极化性: 36.418316 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.53
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5