2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-{4-[1-(dimethylamino)ethyl]phenyl}pyridine-3-carbonitrile

• ChemBase编号: 483179
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(c2nc(c(c(c2)c2ccc(C(N(C)C)C)cc2)C#N)N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)C(N(C)C)C)c1cn(nc1C)C
• InChI: InChI=1S/C21H24N6/c1-13-19(12-27(5)25-13)20-10-17(18(11-22)21(23)24-20)16-8-6-15(7-9-16)14(2)26(3)4/h6-10,12,14H,1-5H3,(H2,23,24)
• InChIKey: BSXQIXHWNRKMJN-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-{4-[1-(dimethylamino)ethyl]phenyl}pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{4-[1-(dimethylamino)ethyl]phenyl}-6-(1,3-dimethylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-{4-[1-(dimethylamino)ethyl]phenyl}-6-(1,3-dimethyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.174034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27777097
• LogD (pH = 7.4): 1.2619268
• Log P: 2.9747043
• 摩尔折射率: 120.9934 cm^3
• 极化性: 43.61665 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: 3.34
• LOG S: -3.94
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 4