1,5-dimethyl-4-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 638752
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(c(n(c(c1)C#N)C)C)CN(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C18H19N5O/c1-13-15(8-16(10-19)23(13)3)11-22(2)12-17-9-18(21-24-17)14-4-6-20-7-5-14/h4-9H,11-12H2,1-3H3
• InChIKey: SEXPHFFLXALQOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-[(methyl{[3-(4-pyridinyl)-5-isoxazolyl]methyl}amino)methyl]-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13351883
• LogD (pH = 7.4): 1.5659665
• Log P: 2.0182843
• 摩尔折射率: 93.5444 cm^3
• 极化性: 36.0768 Å^3
• 极化表面积: 70.88 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: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.59
• 极化表面积: 70.88 Å^2
• 可自由旋转的化学键: 5