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

• ChemBase编号: 595218
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c1(c2n(ccc2)c2ccncc2)c(c(nc(c2c([nH]nc2C)C)c1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1ccncc1)c1c(C)n[nH]c1C
• InChI: InChI=1S/C20H17N7/c1-12-19(13(2)26-25-12)17-10-15(16(11-21)20(22)24-17)18-4-3-9-27(18)14-5-7-23-8-6-14/h3-10H,1-2H3,(H2,22,24)(H,25,26)
• InChIKey: PERZMKVDIZTUEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.342063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3766989
• LogD (pH = 7.4): 1.7021073
• Log P: 2.356465
• 摩尔折射率: 115.4386 cm^3
• 极化性: 41.779427 Å^3
• 极化表面积: 109.2 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: 2
• Log P: 3.36
• LOG S: -4.93
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 3