6-(3-aminopropyl)-4,9-dimethyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione

• ChemBase编号: 5091
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: O=c1[nH]c(=O)c2c1c(C)cc1c2c2cc(C)ccc2n1CCCN
• Canonical SMILES: NCCCn1c2ccc(cc2c2c1cc(C)c1c2c(=O)[nH]c1=O)C
• InChI: InChI=1S/C19H19N3O2/c1-10-4-5-13-12(8-10)16-14(22(13)7-3-6-20)9-11(2)15-17(16)19(24)21-18(15)23/h4-5,8-9H,3,6-7,20H2,1-2H3,(H,21,23,24)
• InChIKey: PKPNSCZPIWCHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-aminopropyl)-4,9-dimethyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione
• IUPAC传统名: 6-(3-aminopropyl)-4,9-dimethyl-2H-pyrrolo[3,4-c]carbazole-1,3-dione
• 别名: 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE

登记号

• PubChem SID: 99443915; 160968521
• PubChem CID: 6540255

理论计算性质

JChem

• Acid pKa: 8.29493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6924729
• LogD (pH = 7.4): -0.14323558
• Log P: 0.60197127
• 摩尔折射率: 94.5233 cm^3
• 极化性: 37.363438 Å^3
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.96
• LOG S: -4.05
• 溶解度: 2.87e-02 g/l

详细说明

DrugBank - DB07444

Drug information: experimental