2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-ethyl-1H-pyrazol-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 703039
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(c(c2[nH]nc(c2)CC)cc(nc1N)c1cc2c(OCCO2)cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]nc(c1)CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H17N5O2/c1-2-12-8-16(24-23-12)13-9-15(22-19(21)14(13)10-20)11-3-4-17-18(7-11)26-6-5-25-17/h3-4,7-9H,2,5-6H2,1H3,(H2,21,22)(H,23,24)
• InChIKey: SGSUBZZHWLUFDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-ethyl-1H-pyrazol-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(5-ethyl-2H-pyrazol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-ethyl-1H-pyrazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.67024
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6252222
• LogD (pH = 7.4): 2.6267066
• Log P: 2.626726
• 摩尔折射率: 98.2777 cm^3
• 极化性: 39.025288 Å^3
• 极化表面积: 109.84 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: 3.28
• LOG S: -4.8
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 3