2-amino-4-(1-methyl-1H-pyrazol-4-yl)-6-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 750614
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: c1(c(c2cn(nc2)C)cc(nc1N)c1scc(c1)CN1CCCC1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H20N6S/c1-24-11-14(9-22-24)15-7-17(23-19(21)16(15)8-20)18-6-13(12-26-18)10-25-4-2-3-5-25/h6-7,9,11-12H,2-5,10H2,1H3,(H2,21,23)
• InChIKey: NFUJLAXAJDVIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-methyl-1H-pyrazol-4-yl)-6-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1-methylpyrazol-4-yl)-6-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-4-(1-methyl-1H-pyrazol-4-yl)-6-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.016762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57550544
• LogD (pH = 7.4): 1.0320879
• Log P: 2.6097045
• 摩尔折射率: 116.414 cm^3
• 极化性: 41.56358 Å^3
• 极化表面积: 83.76 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: 2.57
• LOG S: -3.31
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 4