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

• ChemBase编号: 409739
• 分子式: C21H18N6
• 平均质量: 354.40782
• 单一同位素质量: 354.15929461
• SMILES: c1(c(cc(c2cn(cc2)C)nc1N)c1cc(Cn2nccc2)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)Cn1cccn1)c1ccn(c1)C
• InChI: InChI=1S/C21H18N6/c1-26-9-6-17(14-26)20-11-18(19(12-22)21(23)25-20)16-5-2-4-15(10-16)13-27-8-3-7-24-27/h2-11,14H,13H2,1H3,(H2,23,25)
• InChIKey: KDLUUDXAUDWJKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.247639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5125084
• LogD (pH = 7.4): 3.5133843
• Log P: 3.5133955
• 摩尔折射率: 117.7085 cm^3
• 极化性: 42.00704 Å^3
• 极化表面积: 85.45 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.76
• 极化表面积: 85.45 Å^2
• 可自由旋转的化学键: 4