2-amino-6-(2,2-dimethyloxan-4-yl)-4-(1-ethyl-1H-pyrazol-4-yl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 407545
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c2c(c(nc(c2C)C2CC(OCC2)(C)C)N)C#N)cn(nc1)CC
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnn(c1)CC)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H25N5O/c1-5-24-11-14(10-22-24)16-12(2)17(23-18(21)15(16)9-20)13-6-7-25-19(3,4)8-13/h10-11,13H,5-8H2,1-4H3,(H2,21,23)
• InChIKey: CJSGJYYNQOCRCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,2-dimethyloxan-4-yl)-4-(1-ethyl-1H-pyrazol-4-yl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,2-dimethyloxan-4-yl)-4-(1-ethylpyrazol-4-yl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-6-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(1-ethyl-1H-pyrazol-4-yl)-5-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.567343
• LogD (pH = 7.4): 2.571984
• Log P: 2.5720437
• 摩尔折射率: 110.8652 cm^3
• 极化性: 38.309517 Å^3
• 极化表面积: 89.75 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: 3.22
• LOG S: -4.69
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 3