2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 546464
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c1(c2c(c(nc(c2)c2cnc(cc2)OC)N)C#N)cn(c(c1)C#N)CC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(c(c1)C#N)CC)c1ccc(nc1)OC
• InChI: InChI=1S/C19H16N6O/c1-3-25-11-13(6-14(25)8-20)15-7-17(24-19(22)16(15)9-21)12-4-5-18(26-2)23-10-12/h4-7,10-11H,3H2,1-2H3,(H2,22,24)
• InChIKey: JAMNREQMYLTPPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyano-1-ethylpyrrol-3-yl)-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6'-methoxy-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.196453
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7125535
• LogD (pH = 7.4): 2.713075
• Log P: 2.7130816
• 摩尔折射率: 99.16 cm^3
• 极化性: 39.09327 Å^3
• 极化表面积: 113.54 Å^2
• 可自由旋转的化学键: 4
• 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: -5.01
• 极化表面积: 113.54 Å^2
• 可自由旋转的化学键: 4