(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(pyridin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 579924
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: N1(c2nc(c3ncccc3)ccn2)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C18H24N6O/c1-22-8-10-23(11-9-22)16-12-24(13-17(16)25)18-20-7-5-15(21-18)14-4-2-3-6-19-14/h2-7,16-17,25H,8-13H2,1H3/t16-,17-/m0/s1
• InChIKey: HFJAJGHZGKZZMB-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(pyridin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(pyridin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methyl-1-piperazinyl)-1-[4-(2-pyridinyl)-2-pyrimidinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165195
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2649633
• LogD (pH = 7.4): 0.49515074
• Log P: 1.1614902
• 摩尔折射率: 97.0651 cm^3
• 极化性: 38.530552 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -0.33
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3