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

• ChemBase编号: 361334
• 分子式: C18H19N5S
• 平均质量: 337.44196
• 单一同位素质量: 337.13611663
• SMILES: c1(c(c2scc(c2)CN(C)C)cc(c2cn(cc2)C)nc1N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1scc(c1)CN(C)C)c1ccn(c1)C
• InChI: InChI=1S/C18H19N5S/c1-22(2)9-12-6-17(24-11-12)14-7-16(13-4-5-23(3)10-13)21-18(20)15(14)8-19/h4-7,10-11H,9H2,1-3H3,(H2,20,21)
• InChIKey: IUNWEPBJKKTOGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.086351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11874819
• LogD (pH = 7.4): 1.8479191
• Log P: 3.0796072
• 摩尔折射率: 99.6251 cm^3
• 极化性: 39.5267 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.65
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 4