2-amino-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-6-{4-[(dimethylamino)methyl]thiophen-2-yl}pyridine-3-carbonitrile

• ChemBase编号: 436326
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c1(c2c(c(nc(c3scc(c3)CN(C)C)c2)N)C#N)cn(c(c1)C#N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(c(c1)C#N)C)c1scc(c1)CN(C)C
• InChI: InChI=1S/C19H18N6S/c1-24(2)9-12-4-18(26-11-12)17-6-15(16(8-21)19(22)23-17)13-5-14(7-20)25(3)10-13/h4-6,10-11H,9H2,1-3H3,(H2,22,23)
• InChIKey: CJKMZBMRUHYVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-6-{4-[(dimethylamino)methyl]thiophen-2-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyano-1-methylpyrrol-3-yl)-6-{4-[(dimethylamino)methyl]thiophen-2-yl}pyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-6-{4-[(dimethylamino)methyl]-2-thienyl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.073254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.01987116
• LogD (pH = 7.4): 1.7313697
• Log P: 2.8557045
• 摩尔折射率: 105.2242 cm^3
• 极化性: 41.34398 Å^3
• 极化表面积: 94.66 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.0
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 4