2-amino-6-(2,2-dimethyloxan-4-yl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5-methylpyridine-3-carbonitrile

• ChemBase编号: 696930
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c2c(c(nc(c2C)C2CC(OCC2)(C)C)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1c(C#N)c(N)nc(c1C)C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C20H27N5O2/c1-12-17(16-11-25(6-7-26)24-13(16)2)15(10-21)19(22)23-18(12)14-5-8-27-20(3,4)9-14/h11,14,26H,5-9H2,1-4H3,(H2,22,23)
• InChIKey: NEJQWUASBNSGNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6518924
• LogD (pH = 7.4): 1.6564454
• Log P: 1.6565038
• 摩尔折射率: 117.0004 cm^3
• 极化性: 40.688026 Å^3
• 极化表面积: 109.98 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: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.31
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 4