1-(2-{[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 625750
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(c2nc(c3c(n2)CNC3)NCCN2C(=O)NCC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C1NCCN1CCNc1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N7O/c27-19-22-6-8-26(19)7-5-21-17-14-9-20-11-16(14)24-18(25-17)13-10-23-15-4-2-1-3-12(13)15/h1-4,10,20,23H,5-9,11H2,(H,22,27)(H,21,24,25)
• InChIKey: UMYHTDYWCHJZHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.386827
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.87850827
• LogD (pH = 7.4): 0.8048974
• Log P: 1.246486
• 摩尔折射率: 114.9023 cm^3
• 极化性: 40.459053 Å^3
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.23
• LOG S: -2.96
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 5