1-{2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 614487
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(N2CCN(C3Cc4c(C3)cccc4)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5O/c27-19-6-8-26(15-19)20-5-7-22-21(23-20)25-11-9-24(10-12-25)18-13-16-3-1-2-4-17(16)14-18/h1-5,7,18-19,27H,6,8-15H2
• InChIKey: QPGKXJDCWFXZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16649134
• LogD (pH = 7.4): 1.9648211
• Log P: 2.757076
• 摩尔折射率: 109.0954 cm^3
• 极化性: 40.467182 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 1.62
• LOG S: -2.24
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3