2-amino-4-{3-[2-(dimethylamino)ethoxy]phenyl}-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 469078
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(cc(c2cn(cc2)C)nc1N)c1cc(OCCN(C)C)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OCCN(C)C)c1ccn(c1)C
• InChI: InChI=1S/C21H23N5O/c1-25(2)9-10-27-17-6-4-5-15(11-17)18-12-20(16-7-8-26(3)14-16)24-21(23)19(18)13-22/h4-8,11-12,14H,9-10H2,1-3H3,(H2,23,24)
• InChIKey: GOYOJVORQIMZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{3-[2-(dimethylamino)ethoxy]phenyl}-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{3-[2-(dimethylamino)ethoxy]phenyl}-6-(1-methylpyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-{3-[2-(dimethylamino)ethoxy]phenyl}-6-(1-methyl-1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.238613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15806751
• LogD (pH = 7.4): 1.8466321
• Log P: 3.2220356
• 摩尔折射率: 108.6748 cm^3
• 极化性: 43.421074 Å^3
• 极化表面积: 80.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.86
• 极化表面积: 80.1 Å^2
• 可自由旋转的化学键: 6