2-amino-4-(2,2-dimethyloxan-4-yl)-6-[4-(morpholin-4-yl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 756186
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c(nc(cc1C1CC(OCC1)(C)C)c1ccc(N2CCOCC2)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCOC(C1)(C)C)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C23H28N4O2/c1-23(2)14-17(7-10-29-23)19-13-21(26-22(25)20(19)15-24)16-3-5-18(6-4-16)27-8-11-28-12-9-27/h3-6,13,17H,7-12,14H2,1-2H3,(H2,25,26)
• InChIKey: CCKMRUKFYYNPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2,2-dimethyloxan-4-yl)-6-[4-(morpholin-4-yl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2,2-dimethyloxan-4-yl)-6-[4-(morpholin-4-yl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-6-(4-morpholin-4-ylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.602413
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4147701
• LogD (pH = 7.4): 3.4194052
• Log P: 3.4194648
• 摩尔折射率: 115.701 cm^3
• 极化性: 44.59656 Å^3
• 极化表面积: 84.4 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: 1
• Log P: 3.32
• LOG S: -5.16
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3