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

• ChemBase编号: 770749
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2c(c(nc(c2CCC)C2CC(OCC2)(C)C)N)C#N)cn(nc1)C
• Canonical SMILES: CCCc1c(nc(c(c1c1cnn(c1)C)C#N)N)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H27N5O/c1-5-6-15-17(14-11-23-25(4)12-14)16(10-21)19(22)24-18(15)13-7-8-26-20(2,3)9-13/h11-13H,5-9H2,1-4H3,(H2,22,24)
• InChIKey: RQKOWXHOBGIMER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,2-dimethyloxan-4-yl)-4-(1-methyl-1H-pyrazol-4-yl)-5-propylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,2-dimethyloxan-4-yl)-4-(1-methylpyrazol-4-yl)-5-propylpyridine-3-carbonitrile
• 别名: 2-amino-6-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(1-methyl-1H-pyrazol-4-yl)-5-propylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.100034
• LogD (pH = 7.4): 3.1043181
• Log P: 3.104373
• 摩尔折射率: 115.3186 cm^3
• 极化性: 40.15243 Å^3
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.25
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 4