4-(2,6-dimethylpyridin-3-yl)-2-{pyrazolo[1,5-a]pyridin-7-yl}pyrimidine

• ChemBase编号: 389718
• 分子式: C18H15N5
• 平均质量: 301.3452
• 单一同位素质量: 301.13274551
• SMILES: c1(n2c(ccn2)ccc1)c1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)c1cccc2n1ncc2
• InChI: InChI=1S/C18H15N5/c1-12-6-7-15(13(2)21-12)16-9-10-19-18(22-16)17-5-3-4-14-8-11-20-23(14)17/h3-11H,1-2H3
• InChIKey: JTIIPMPLSKHCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-2-{pyrazolo[1,5-a]pyridin-7-yl}pyrimidine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-2-{pyrazolo[1,5-a]pyridin-7-yl}pyrimidine
• 别名: 7-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.648357
• LogD (pH = 7.4): 3.1254127
• Log P: 3.1368494
• 摩尔折射率: 109.7211 cm^3
• 极化性: 36.106052 Å^3
• 极化表面积: 55.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.1
• 极化表面积: 55.97 Å^2
• 可自由旋转的化学键: 2