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

• ChemBase编号: 573661
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cnc(nc1)NC(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C19H34N6O/c1-15(2)22-19-20-8-16(9-21-19)10-25-12-17(18(13-25)14-26)11-24-6-4-23(3)5-7-24/h8-9,15,17-18,26H,4-7,10-14H2,1-3H3,(H,20,21,22)/t17-,18-/m1/s1
• InChIKey: SUHMPIYMELJVBJ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.157729
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.471437
• LogD (pH = 7.4): -2.0952277
• Log P: -0.1825552
• 摩尔折射率: 108.4931 cm^3
• 极化性: 41.039883 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: -1.08
• LOG S: 0.09
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7