4-(2,6-dimethylpyridin-3-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 506683
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n12c(c(cn1)CNc1nc(c3c(nc(cc3)C)C)ccn1)cccc2
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C19H18N6/c1-13-6-7-16(14(2)23-13)17-8-9-20-19(24-17)21-11-15-12-22-25-10-4-3-5-18(15)25/h3-10,12H,11H2,1-2H3,(H,20,21,24)
• InChIKey: ZRBVCZXYBPXKJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.428561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0436947
• LogD (pH = 7.4): 2.522434
• Log P: 2.5338535
• 摩尔折射率: 109.1849 cm^3
• 极化性: 38.348766 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.04
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4