8-chloro-2-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 534684
• 分子式: C17H14ClN5
• 平均质量: 323.77956
• 单一同位素质量: 323.09377315
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(c1c3c(ncn1)[nH]cc3)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H14ClN5/c18-10-1-2-14-12(7-10)13-8-23(6-4-15(13)22-14)17-11-3-5-19-16(11)20-9-21-17/h1-3,5,7,9,22H,4,6,8H2,(H,19,20,21)
• InChIKey: VVFPLMJPDMBBAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 8-chloro-2-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 8-chloro-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 13.556192
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8976716
• LogD (pH = 7.4): 3.1933131
• Log P: 3.3769288
• 摩尔折射率: 92.3049 cm^3
• 极化性: 35.59454 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: 3.25
• LOG S: -5.45
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 1