2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethyl-1,3-thiazol-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 756357
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: c1(c2c(c(nc(c2)c2cc3c(OCCO3)cc2)N)C#N)c(nc(s1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1sc(nc1C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H16N4O2S/c1-10-18(26-11(2)22-10)13-8-15(23-19(21)14(13)9-20)12-3-4-16-17(7-12)25-6-5-24-16/h3-4,7-8H,5-6H2,1-2H3,(H2,21,23)
• InChIKey: AFWFOZUWPWYMRD-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-(dimethyl-1,3-thiazol-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethyl-1,3-thiazol-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.083084
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4789956
• LogD (pH = 7.4): 2.4805486
• Log P: 2.4805684
• 摩尔折射率: 99.5191 cm^3
• 极化性: 39.90829 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.01
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 2