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

• ChemBase编号: 828036
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C2CC2)ncn1)NCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNc1cc(c2ncnc(c2)C2CC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H18N6/c1-2-13(10-21-6-1)11-23-19-8-16(15-5-7-22-20(15)26-19)18-9-17(14-3-4-14)24-12-25-18/h1-2,5-10,12,14H,3-4,11H2,(H2,22,23,26)
• InChIKey: DTRJYVBQRCFXSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.838211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.621034
• LogD (pH = 7.4): 2.813749
• Log P: 2.8165655
• 摩尔折射率: 101.3224 cm^3
• 极化性: 39.560722 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: 1.89
• LOG S: -2.01
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5