2-amino-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-6-(indolizin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 535228
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(c2c(c(nc(c3cn4c(c3)cccc4)c2)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1cc(c(n1)C)c1cc(nc(c1C#N)N)c1cc2n(c1)cccc2
• InChI: InChI=1S/C20H18N6O/c1-13-18(12-26(24-13)6-7-27)16-9-19(23-20(22)17(16)10-21)14-8-15-4-2-3-5-25(15)11-14/h2-5,8-9,11-12,27H,6-7H2,1H3,(H2,22,23)
• InChIKey: SUHSNVLLBCQMRJ-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-(indolizin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-6-(indolizin-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-6-indolizin-2-ylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.40046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5625497
• LogD (pH = 7.4): 1.5631369
• Log P: 1.5631444
• 摩尔折射率: 116.4069 cm^3
• 极化性: 41.669502 Å^3
• 极化表面积: 105.16 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: 2
• Log P: 2.88
• LOG S: -4.54
• 极化表面积: 105.16 Å^2
• 可自由旋转的化学键: 4