N-{3-[6-amino-5-cyano-4-(2,2-dimethyloxan-4-yl)pyridin-2-yl]phenyl}acetamide

• ChemBase编号: 865317
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(nc(cc1C1CC(OCC1)(C)C)c1cc(NC(=O)C)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCOC(C1)(C)C)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C21H24N4O2/c1-13(26)24-16-6-4-5-14(9-16)19-10-17(18(12-22)20(23)25-19)15-7-8-27-21(2,3)11-15/h4-6,9-10,15H,7-8,11H2,1-3H3,(H2,23,25)(H,24,26)
• InChIKey: GNTKLMFMSWQYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[6-amino-5-cyano-4-(2,2-dimethyloxan-4-yl)pyridin-2-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[6-amino-5-cyano-4-(2,2-dimethyloxan-4-yl)pyridin-2-yl]phenyl}acetamide
• 别名: N-{3-[6-amino-5-cyano-4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)pyridin-2-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.126124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7652237
• LogD (pH = 7.4): 2.7676013
• Log P: 2.7676318
• 摩尔折射率: 107.0609 cm^3
• 极化性: 41.008606 Å^3
• 极化表面积: 101.03 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: 3.04
• LOG S: -4.72
• 极化表面积: 101.03 Å^2
• 可自由旋转的化学键: 3