[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 596992
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)c2c(ncnc2)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cncnc1C
• InChI: InChI=1S/C17H27N5O2/c1-13-16(7-18-12-19-13)17(24)22-9-14(15(10-22)11-23)8-21-5-3-20(2)4-6-21/h7,12,14-15,23H,3-6,8-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: KMJKJIJTPJNBTC-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-methylpyrimidin-5-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4778175
• LogD (pH = 7.4): -2.7217987
• Log P: -1.6195365
• 摩尔折射率: 94.1065 cm^3
• 极化性: 35.627922 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.83
• LOG S: -0.52
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4