N-[2-(1H-indol-3-yl)ethyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 541237
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(nc(nc2c1CNC2)C)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1nc(NCCc2c[nH]c3c2cccc3)c2c(n1)CNC2
• InChI: InChI=1S/C17H19N5/c1-11-21-16-10-18-9-14(16)17(22-11)19-7-6-12-8-20-15-5-3-2-4-13(12)15/h2-5,8,18,20H,6-7,9-10H2,1H3,(H,19,21,22)
• InChIKey: BOBZCVWHNJXTQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1H-indol-3-yl)ethyl]-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.162544
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.38287795
• LogD (pH = 7.4): 1.984884
• Log P: 2.2977731
• 摩尔折射率: 89.5885 cm^3
• 极化性: 34.34391 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.63
• LOG S: -1.72
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4