4-(dimethyl-1,2-oxazol-4-yl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 368084
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(c2c3c(nc(c2)NCc2ncccc2)[nH]cc3)c(onc1C)C
• Canonical SMILES: Cc1onc(c1c1cc(NCc2ccccn2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C18H17N5O/c1-11-17(12(2)24-23-11)15-9-16(22-18-14(15)6-8-20-18)21-10-13-5-3-4-7-19-13/h3-9H,10H2,1-2H3,(H2,20,21,22)
• InChIKey: AWDBFOCZHLOGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazol-4-yl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(dimethyl-1,2-oxazol-4-yl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(3,5-dimethylisoxazol-4-yl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.987875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0772479
• LogD (pH = 7.4): 2.2178855
• Log P: 2.220008
• 摩尔折射率: 93.7004 cm^3
• 极化性: 36.121964 Å^3
• 极化表面积: 79.63 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: 2.03
• LOG S: -1.96
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 4