2-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 559126
• 分子式: C23H21N5
• 平均质量: 367.44634
• 单一同位素质量: 367.1796957
• SMILES: c1(c2nc(N3Cc4c(CC3)cccc4)c3c(n2)CNC3)c[nH]c2c1cccc2
• Canonical SMILES: N1Cc2c(C1)nc(nc2N1CCc2c(C1)cccc2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H21N5/c1-2-6-16-14-28(10-9-15(16)5-1)23-19-11-24-13-21(19)26-22(27-23)18-12-25-20-8-4-3-7-17(18)20/h1-8,12,24-25H,9-11,13-14H2
• InChIKey: KSVRSUNJOCYXHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.582843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4281588
• LogD (pH = 7.4): 4.10875
• Log P: 4.544492
• 摩尔折射率: 123.1646 cm^3
• 极化性: 44.031933 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: 2.54
• LOG S: -3.04
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 2