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

• ChemBase编号: 613131
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(c(cc(c2cn(cc2)C)nc1N)c1cc(C(N(C)C)C)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)C(N(C)C)C)c1ccn(c1)C
• InChI: InChI=1S/C21H23N5/c1-14(25(2)3)15-6-5-7-16(10-15)18-11-20(17-8-9-26(4)13-17)24-21(23)19(18)12-22/h5-11,13-14H,1-4H3,(H2,23,24)
• InChIKey: JBLUBIUAQOKSBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.72
• LOG S: -4.15
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 107.154 cm^3
• 极化性: 42.79608 Å^3
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.247627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37550578
• LogD (pH = 7.4): 1.7695113
• Log P: 3.7190342