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

• ChemBase编号: 415467
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c2nc(c3c(n2)CNC3)N2CCC(=O)NCC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C1NCCN(CC1)c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N6O/c26-17-5-7-25(8-6-21-17)19-14-9-20-11-16(14)23-18(24-19)13-10-22-15-4-2-1-3-12(13)15/h1-4,10,20,22H,5-9,11H2,(H,21,26)
• InChIKey: AYNBLKLPAQIIKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.508526
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3455793
• LogD (pH = 7.4): 1.3353788
• Log P: 1.7718719
• 摩尔折射率: 110.7763 cm^3
• 极化性: 39.329628 Å^3
• 极化表面积: 85.94 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: 4
• 质子供体: 3
• Log P: -1.32
• LOG S: -1.92
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 2