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

• ChemBase编号: 381922
• 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([nH]c3c2cccc3)CC1
• Canonical SMILES: C1CCC(C1)c1nc(N2CCc3c(C2)c2ccccc2[nH]3)c2c(n1)CNC2
• InChI: InChI=1S/C22H25N5/c1-2-6-14(5-1)21-25-20-12-23-11-16(20)22(26-21)27-10-9-19-17(13-27)15-7-3-4-8-18(15)24-19/h3-4,7-8,14,23-24H,1-2,5-6,9-13H2
• InChIKey: WSVRGMGCGXOMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-cyclopentyl-4-{1H,3H,4H,5H-pyrido[4,3-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)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.907613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0413191
• LogD (pH = 7.4): 3.6310573
• Log P: 3.9312112
• 摩尔折射率: 108.967 cm^3
• 极化性: 42.090813 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