2-amino-6-(2,2-dimethyloxan-4-yl)-5-methyl-4-(piperidin-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 470538
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(nc(c(c1C1CCNCC1)C)C1CC(OCC1)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1C1CCNCC1)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H28N4O/c1-12-16(13-4-7-22-8-5-13)15(11-20)18(21)23-17(12)14-6-9-24-19(2,3)10-14/h13-14,22H,4-10H2,1-3H3,(H2,21,23)
• InChIKey: DZDGEJHFIZEHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,2-dimethyloxan-4-yl)-5-methyl-4-(piperidin-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,2-dimethyloxan-4-yl)-5-methyl-4-(piperidin-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-methyl-4-piperidin-4-ylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0123442
• LogD (pH = 7.4): -0.2599466
• Log P: 2.2452152
• 摩尔折射率: 97.498 cm^3
• 极化性: 36.869274 Å^3
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -3.67
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 2