2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[1-(pyridin-3-yl)-1H-pyrrol-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 350580
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c1(c2c(c(nc(c3cn(nc3)C)c2C)N)C#N)n(ccc1)c1cnccc1
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cccn1c1cccnc1)C)c1cnn(c1)C
• InChI: InChI=1S/C20H17N7/c1-13-18(17-6-4-8-27(17)15-5-3-7-23-11-15)16(9-21)20(22)25-19(13)14-10-24-26(2)12-14/h3-8,10-12H,1-2H3,(H2,22,25)
• InChIKey: XCZNMEZEENHHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[1-(pyridin-3-yl)-1H-pyrrol-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-6-(1-methylpyrazol-4-yl)-4-[1-(pyridin-3-yl)pyrrol-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-(1-pyridin-3-yl-1H-pyrrol-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.990448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4716487
• LogD (pH = 7.4): 2.6594262
• Log P: 2.662631
• 摩尔折射率: 125.9546 cm^3
• 极化性: 41.786232 Å^3
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.41
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 3