2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 504342
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c1(c2nc(c(c(c3n(c4nccc(c4)C)ccc3)c2)C#N)N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1nccc(c1)C)c1cn(nc1C)C
• InChI: InChI=1S/C21H19N7/c1-13-6-7-24-20(9-13)28-8-4-5-19(28)15-10-18(25-21(23)16(15)11-22)17-12-27(3)26-14(17)2/h4-10,12H,1-3H3,(H2,23,25)
• InChIKey: REXRBCGHPWCPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1,3-dimethylpyrazol-4-yl)-4-[1-(4-methylpyridin-2-yl)pyrrol-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.045471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.175071
• LogD (pH = 7.4): 3.384934
• Log P: 3.3884587
• 摩尔折射率: 130.8596 cm^3
• 极化性: 42.851135 Å^3
• 极化表面积: 98.34 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.9
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 3