4-[5-(propan-2-yl)pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 432125
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c2c(C(C)C)cncn2)c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: CC(c1cncnc1c1cc(NCc2ccccn2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H20N6/c1-13(2)17-11-21-12-25-19(17)16-9-18(26-20-15(16)6-8-23-20)24-10-14-5-3-4-7-22-14/h3-9,11-13H,10H2,1-2H3,(H2,23,24,26)
• InChIKey: NCNKVVJZOZZFMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8345375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1049187
• LogD (pH = 7.4): 3.2300298
• Log P: 3.2318802
• 摩尔折射率: 103.0003 cm^3
• 极化性: 40.30161 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.27
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5