2-amino-4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 450679
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c1(c(cc(nc1N)c1c[nH]cc1)c1cc2c(OC(C2)C)cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc2c(c1)CC(O2)C)c1cc[nH]c1
• InChI: InChI=1S/C19H16N4O/c1-11-6-14-7-12(2-3-18(14)24-11)15-8-17(13-4-5-22-10-13)23-19(21)16(15)9-20/h2-5,7-8,10-11,22H,6H2,1H3,(H2,21,23)
• InChIKey: IFLHFAFNHGQHDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-6-(1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.170158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4351668
• LogD (pH = 7.4): 3.4361658
• Log P: 3.4361787
• 摩尔折射率: 93.4874 cm^3
• 极化性: 37.46636 Å^3
• 极化表面积: 87.72 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: 3
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.74
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 2