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

• ChemBase编号: 608598
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(nc(cc1c1ccc(cc1)OCCCN(C)C)c1[nH]ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)OCCCN(C)C)c1[nH]ccc1
• InChI: InChI=1S/C21H23N5O/c1-26(2)11-4-12-27-16-8-6-15(7-9-16)17-13-20(19-5-3-10-24-19)25-21(23)18(17)14-22/h3,5-10,13,24H,4,11-12H2,1-2H3,(H2,23,25)
• InChIKey: YFXOKLZXCSQNCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.9783204
• 摩尔折射率: 108.521 cm^3
• 极化性: 43.495083 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.425765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3323104
• LogD (pH = 7.4): 1.1253349

Provided by Chembridge

• Log P: 3.05
• LOG S: -3.7
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2