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

• ChemBase编号: 578433
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: c1(c(c2cn(nc2)C)cc(nc1N)c1scc(c1)CN1CCOCC1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1scc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H20N6OS/c1-24-11-14(9-22-24)15-7-17(23-19(21)16(15)8-20)18-6-13(12-27-18)10-25-2-4-26-5-3-25/h6-7,9,11-12H,2-5,10H2,1H3,(H2,21,23)
• InChIKey: GPXFDZXAZCICIK-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-(morpholin-4-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1-methylpyrazol-4-yl)-6-[4-(morpholin-4-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-4-(1-methyl-1H-pyrazol-4-yl)-6-[4-(morpholin-4-ylmethyl)-2-thienyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.016762
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79595673
• LogD (pH = 7.4): 1.9124424
• Log P: 1.9854066
• 摩尔折射率: 117.9475 cm^3
• 极化性: 42.239082 Å^3
• 极化表面积: 92.99 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.56
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 4