3-{4-[4-(pyrrolidin-1-yl)piperidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}-1H-indole

• ChemBase编号: 725012
• 分子式: C23H28N6
• 平均质量: 388.50862
• 单一同位素质量: 388.23754493
• SMILES: c1(c2nc(c3c(n2)CNC3)N2CCC(N3CCCC3)CC2)c[nH]c2c1cccc2
• Canonical SMILES: C1CCN(C1)C1CCN(CC1)c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H28N6/c1-2-6-20-17(5-1)18(14-25-20)22-26-21-15-24-13-19(21)23(27-22)29-11-7-16(8-12-29)28-9-3-4-10-28/h1-2,5-6,14,16,24-25H,3-4,7-13,15H2
• InChIKey: PIESAQWZRBSGBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-(pyrrolidin-1-yl)piperidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}-1H-indole
• IUPAC传统名: 3-{4-[4-(pyrrolidin-1-yl)piperidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}-1H-indole
• 别名: 2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.583253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4123523
• LogD (pH = 7.4): 0.48169482
• Log P: 3.1960003
• 摩尔折射率: 128.2345 cm^3
• 极化性: 46.3377 Å^3
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.39
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 3