2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile

• ChemBase编号: 4820
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c1(cc(nc(n1)Nc1ccc(cc1)CC#N)NC)Nc1cc(C2CC2)[nH]n1
• Canonical SMILES: N#CCc1ccc(cc1)Nc1nc(NC)cc(n1)Nc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)
• InChIKey: MFMSRHREFZCFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile
• IUPAC传统名: 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile
• 别名: [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile

登记号

• PubChem SID: 160968252; 99443639
• PubChem CID: 23624249

理论计算性质

JChem

• Acid pKa: 12.290851
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 3.4489388
• LogD (pH = 7.4): 3.4872203
• Log P: 3.4877355
• 摩尔折射率: 107.0924 cm^3
• 极化性: 38.020073 Å^3
• 极化表面积: 114.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.03
• LOG S: -3.8
• 溶解度: 5.65e-02 g/l

详细说明

DrugBank - DB07168

Drug information: experimental