4-[2-amino-3-cyano-6-(2,2-dimethylcyclopropyl)-5-methylpyridin-4-yl]benzamide

• ChemBase编号: 374267
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(C2C(C2)(C)C)nc(c(c(c1C)c1ccc(C(=O)N)cc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)C(=O)N)C)C1CC1(C)C
• InChI: InChI=1S/C19H20N4O/c1-10-15(11-4-6-12(7-5-11)18(22)24)13(9-20)17(21)23-16(10)14-8-19(14,2)3/h4-7,14H,8H2,1-3H3,(H2,21,23)(H2,22,24)
• InChIKey: KRSZTVITSBEMLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-3-cyano-6-(2,2-dimethylcyclopropyl)-5-methylpyridin-4-yl]benzamide
• IUPAC传统名: 4-[2-amino-3-cyano-6-(2,2-dimethylcyclopropyl)-5-methylpyridin-4-yl]benzamide
• 别名: 4-[2-amino-3-cyano-6-(2,2-dimethylcyclopropyl)-5-methylpyridin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.346543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8713408
• LogD (pH = 7.4): 2.8865237
• Log P: 2.886721
• 摩尔折射率: 94.9068 cm^3
• 极化性: 36.35577 Å^3
• 极化表面积: 105.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.84
• 极化表面积: 105.79 Å^2
• 可自由旋转的化学键: 3