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

• ChemBase编号: 539218
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: N1(c2c(nc(N3CCC(N4CCCC4)CC3)nc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCc2c1cnc(n2)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C21H27N5/c1-2-6-18(7-3-1)26-15-10-19-20(26)16-22-21(23-19)25-13-8-17(9-14-25)24-11-4-5-12-24/h1-3,6-7,16-17H,4-5,8-15H2
• InChIKey: AXLNALFDKGRADP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.42221072
• LogD (pH = 7.4): 0.7379502
• Log P: 3.0024827
• 摩尔折射率: 106.2037 cm^3
• 极化性: 39.933598 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.12
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3