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

• ChemBase编号: 499167
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(ncc(c1C)C(NC(=O)CCCc1c[nH]nc1)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H22N6O/c1-13(24-18(26)5-3-4-15-10-22-23-11-15)17-12-21-19(25-14(17)2)16-6-8-20-9-7-16/h6-13H,3-5H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: PGPMVMBZIBPWSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.232424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7358537
• LogD (pH = 7.4): 1.7386879
• Log P: 1.7387242
• 摩尔折射率: 110.5153 cm^3
• 极化性: 38.33603 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 1.11
• LOG S: -2.7
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7