(3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 632670
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H23N7O/c27-16-12-26(19-14-4-6-21-18(14)22-13-23-19)11-15(16)24-7-9-25(10-8-24)17-3-1-2-5-20-17/h1-6,13,15-16,27H,7-12H2,(H,21,22,23)/t15-,16-/m0/s1
• InChIKey: HYIPIUHYHGCITM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.464473
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3306491
• LogD (pH = 7.4): 1.2648724
• Log P: 1.6100374
• 摩尔折射率: 104.8915 cm^3
• 极化性: 39.478596 Å^3
• 极化表面积: 84.41 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.23
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 3