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

• ChemBase编号: 445469
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c2c(c(nc(C3C(C3)(C)C)c2C)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1c(C)c(nc(c1C#N)N)C1CC1(C)C)C
• InChI: InChI=1S/C18H23N5O/c1-10-15(13-9-23(5-6-24)22-11(13)2)12(8-19)17(20)21-16(10)14-7-18(14,3)4/h9,14,24H,5-7H2,1-4H3,(H2,20,21)
• InChIKey: RYYQIKGLQKODRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 3.13
• LOG S: -4.51
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.9007554
• LogD (pH = 7.4): 1.9051524
• Log P: 1.9052087
• 摩尔折射率: 105.6156 cm^3
• 极化性: 36.312714 Å^3
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.400558
• 质子受体: 5
• 质子供体: 2