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

• ChemBase编号: 390420
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: c1(c(c2scc(c2)CN(C)C)cc(nc1N)c1[nH]ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1scc(c1)CN(C)C)c1[nH]ccc1
• InChI: InChI=1S/C17H17N5S/c1-22(2)9-11-6-16(23-10-11)12-7-15(14-4-3-5-20-14)21-17(19)13(12)8-18/h3-7,10,20H,9H2,1-2H3,(H2,19,21)
• InChIKey: UFDSGLUALFCFIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.420776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18428637
• LogD (pH = 7.4): 1.5450906
• Log P: 2.7759323
• 摩尔折射率: 94.6059 cm^3
• 极化性: 37.75674 Å^3
• 极化表面积: 81.73 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.28
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4