[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 702461
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1cnc(nc1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1cnc(nc1)CC
• InChI: InChI=1S/C19H33N5O/c1-3-19-20-9-16(10-21-19)11-24-13-17(18(14-24)15-25)12-23-7-5-22(4-2)6-8-23/h9-10,17-18,25H,3-8,11-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: WTWFIHVCYRHWDY-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -5.1385818
• LogD (pH = 7.4): -1.6707041
• Log P: 0.41996545
• 摩尔折射率: 103.1858 cm^3
• 极化性: 39.825134 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: -1.17
• LOG S: 0.27
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1