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

• ChemBase编号: 753656
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: c1(c(c(nc(c1C)c1ncccc1)N)C#N)c1c(cc2c(c1)OCO2)OC
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cc2OCOc2cc1OC)C)c1ccccn1
• InChI: InChI=1S/C20H16N4O3/c1-11-18(12-7-16-17(27-10-26-16)8-15(12)25-2)13(9-21)20(22)24-19(11)14-5-3-4-6-23-14/h3-8H,10H2,1-2H3,(H2,22,24)
• InChIKey: KTJIESMHLIQZTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-6-(pyridin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-6-(pyridin-2-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.900896
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.2039557
• LogD (pH = 7.4): 3.2046547
• Log P: 3.2046638
• 摩尔折射率: 99.2794 cm^3
• 极化性: 40.16497 Å^3
• 极化表面积: 103.28 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: 6
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.88
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 3