[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 795520
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H30N6O/c1-25-6-8-26(9-7-25)13-18-14-27(15-19(18)16-28)12-17-10-23-21(24-11-17)20-4-2-3-5-22-20/h2-5,10-11,18-19,28H,6-9,12-16H2,1H3/t18-,19-/m1/s1
• InChIKey: NYNSCOBVIFNVRW-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.1507754
• LogD (pH = 7.4): -1.7153587
• Log P: 0.41789702
• 摩尔折射率: 122.0681 cm^3
• 极化性: 43.772263 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.94
• LOG S: -0.18
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6