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

• ChemBase编号: 441366
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(nc(c(c1c1ccc(C(=O)N)cc1)C)C1CC(OCC1)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)C(=O)N)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H24N4O2/c1-12-17(13-4-6-14(7-5-13)20(24)26)16(11-22)19(23)25-18(12)15-8-9-27-21(2,3)10-15/h4-7,15H,8-10H2,1-3H3,(H2,23,25)(H2,24,26)
• InChIKey: IUVNKUVXYDQWKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.346573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6220357
• LogD (pH = 7.4): 2.637811
• Log P: 2.6380157
• 摩尔折射率: 106.2916 cm^3
• 极化性: 40.72362 Å^3
• 极化表面积: 115.02 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: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.64
• 极化表面积: 115.02 Å^2
• 可自由旋转的化学键: 3