2-amino-4-[5-(oxan-2-yl)thiophen-2-yl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 396494
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(c(c2sc(cc2)C2OCCCC2)cc(nc1N)c1c[nH]cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(s1)C1CCCCO1)c1c[nH]cc1
• InChI: InChI=1S/C19H18N4OS/c20-10-14-13(9-15(23-19(14)21)12-6-7-22-11-12)17-4-5-18(25-17)16-3-1-2-8-24-16/h4-7,9,11,16,22H,1-3,8H2,(H2,21,23)
• InChIKey: UCBRTIQDRVQQPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-(oxan-2-yl)thiophen-2-yl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-(oxan-2-yl)thiophen-2-yl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1H-pyrrol-3-yl)-4-[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.163385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8327615
• LogD (pH = 7.4): 3.8328822
• Log P: 3.8328836
• 摩尔折射率: 99.3491 cm^3
• 极化性: 39.860977 Å^3
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.02
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 3