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

• ChemBase编号: 472293
• 分子式: C20H36N6O
• 平均质量: 376.53944
• 单一同位素质量: 376.2950598
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cnc(nc1)NC(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C20H36N6O/c1-16(2)23-20-21-9-17(10-22-20)11-26-13-18(19(14-26)15-27)12-25-6-4-5-24(3)7-8-25/h9-10,16,18-19,27H,4-8,11-15H2,1-3H3,(H,21,22,23)/t18-,19-/m1/s1
• InChIKey: SLVQHSMIEGUAFT-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.15773
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.886968
• LogD (pH = 7.4): -2.9449205
• Log P: -0.12259546
• 摩尔折射率: 113.3585 cm^3
• 极化性: 42.88203 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.28
• LOG S: -0.7
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7