2-cyclopentyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 563810
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: c1(nc(nc2c1CNC2)C1CCCC1)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: C1CCC(C1)c1nc2CNCc2c(n1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H25N5/c1-2-6-14(5-1)21-25-19-12-23-11-17(19)22(26-21)27-10-9-16-15-7-3-4-8-18(15)24-20(16)13-27/h3-4,7-8,14,23-24H,1-2,5-6,9-13H2
• InChIKey: QCGNDKBOKVEDHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-cyclopentyl-4-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-(2-cyclopentyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.433647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2429893
• LogD (pH = 7.4): 3.8325129
• Log P: 4.1324553
• 摩尔折射率: 108.8566 cm^3
• 极化性: 42.09258 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -2.92
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 2