2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 471430
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(c2c(c(nc(c2C)c2cc3c(OCO3)cc2)N)C#N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cn(nc1C)C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N5O2/c1-10-17(14-8-24(3)23-11(14)2)13(7-20)19(21)22-18(10)12-4-5-15-16(6-12)26-9-25-15/h4-6,8H,9H2,1-3H3,(H2,21,22)
• InChIKey: ZMFYSKIBZORHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(1,3-dimethylpyrazol-4-yl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-6-(1,3-benzodioxol-5-yl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)-5-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7522273
• LogD (pH = 7.4): 2.7533727
• Log P: 2.7533872
• 摩尔折射率: 108.84 cm^3
• 极化性: 38.870026 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.03
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 2