N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 528417
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: n1c2[nH]ccc2ccc1N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: CN(c1ccc2c(n1)[nH]cc2)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H15N5O/c1-22(16-6-5-12-7-9-19-17(12)20-16)11-13-10-15(21-23-13)14-4-2-3-8-18-14/h2-10H,11H2,1H3,(H,19,20)
• InChIKey: NHHGHUGMVJZQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-methyl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.498915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6091194
• LogD (pH = 7.4): 3.121056
• Log P: 3.134572
• 摩尔折射率: 87.8497 cm^3
• 极化性: 34.442688 Å^3
• 极化表面积: 70.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.61
• 极化表面积: 70.84 Å^2