2-amino-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 649783
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(c2nc(c(c(c2C)c2cc3c(c(c2)OC)OCO3)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cc(OC)c2c(c1)OCO2)C)c1cnn(c1)C
• InChI: InChI=1S/C19H17N5O3/c1-10-16(11-4-14(25-3)18-15(5-11)26-9-27-18)13(6-20)19(21)23-17(10)12-7-22-24(2)8-12/h4-5,7-8H,9H2,1-3H3,(H2,21,23)
• InChIKey: HMQYWARQWIIUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4638073
• LogD (pH = 7.4): 2.464339
• Log P: 2.464346
• 摩尔折射率: 110.7117 cm^3
• 极化性: 39.620785 Å^3
• 极化表面积: 108.21 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: 6
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.77
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 3