2-methyl-3-(2-{[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)-1H-indole-5-carbonitrile

• ChemBase编号: 484967
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCc1c([nH]c2c1cc(C#N)cc2)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNc1nccc(n1)c1c(C)nn(c1C)C)c([nH]2)C
• InChI: InChI=1S/C22H23N7/c1-13-17(18-11-16(12-23)5-6-19(18)26-13)7-9-24-22-25-10-8-20(27-22)21-14(2)28-29(4)15(21)3/h5-6,8,10-11,26H,7,9H2,1-4H3,(H,24,25,27)
• InChIKey: PXNOBAFVOBIJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(2-{[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)-1H-indole-5-carbonitrile
• IUPAC传统名: 2-methyl-3-(2-{[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)-1H-indole-5-carbonitrile
• 别名: 2-methyl-3-(2-{[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]amino}ethyl)-1H-indole-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.512713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1571882
• LogD (pH = 7.4): 3.160676
• Log P: 3.1607206
• 摩尔折射率: 127.5963 cm^3
• 极化性: 44.758434 Å^3
• 极化表面积: 95.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -5.02
• 极化表面积: 95.21 Å^2
• 可自由旋转的化学键: 5