2-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 580204
• 分子式: C17H15N5
• 平均质量: 289.3345
• 单一同位素质量: 289.13274551
• SMILES: c12c(c3c([nH]1)cccc3)CCN(c1c3c(ncn1)[nH]cc3)C2
• Canonical SMILES: c1ccc2c(c1)[nH]c1c2CCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H15N5/c1-2-4-14-11(3-1)12-6-8-22(9-15(12)21-14)17-13-5-7-18-16(13)19-10-20-17/h1-5,7,10,21H,6,8-9H2,(H,18,19,20)
• InChIKey: VXSJSFSQYIQMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 13.5574875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5273981
• LogD (pH = 7.4): 2.8205411
• Log P: 3.0015857
• 摩尔折射率: 87.3897 cm^3
• 极化性: 33.769424 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.36
• LOG S: -5.29
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 1