2-amino-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-6-(propan-2-yl)-5-propylpyridine-3-carbonitrile

• ChemBase编号: 442300
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c2c(c(nc(c2CCC)C(C)C)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: CCCc1c(nc(c(c1c1cn(nc1C)CCO)C#N)N)C(C)C
• InChI: InChI=1S/C18H25N5O/c1-5-6-13-16(15-10-23(7-8-24)22-12(15)4)14(9-19)18(20)21-17(13)11(2)3/h10-11,24H,5-8H2,1-4H3,(H2,20,21)
• InChIKey: PAGBAOMHYJFYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-6-(propan-2-yl)-5-propylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-6-isopropyl-5-propylpyridine-3-carbonitrile
• 别名: 2-amino-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-6-isopropyl-5-propylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.400542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.665337
• LogD (pH = 7.4): 2.670934
• Log P: 2.6710057
• 摩尔折射率: 107.5961 cm^3
• 极化性: 37.043365 Å^3
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.67
• LOG S: -4.99
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 6