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

• ChemBase编号: 393656
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c2nc(ncc2CC)C)c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: CCc1cnc(nc1c1cc(NCc2ccccn2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H20N6/c1-3-14-11-23-13(2)25-19(14)17-10-18(26-20-16(17)7-9-22-20)24-12-15-6-4-5-8-21-15/h4-11H,3,12H2,1-2H3,(H2,22,24,26)
• InChIKey: UHOKAQOYISSDFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethyl-2-methylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(5-ethyl-2-methylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(5-ethyl-2-methyl-4-pyrimidinyl)-N-(2-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.834587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4579291
• LogD (pH = 7.4): 3.5903726
• Log P: 3.5923405
• 摩尔折射率: 103.0761 cm^3
• 极化性: 40.22192 Å^3
• 极化表面积: 79.38 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.22
• 极化表面积: 79.38 Å^2