1-{2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-methylpyrimidin-5-yl}ethan-1-one

• ChemBase编号: 392624
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(c2nc(c(cn2)C(=O)C)C)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C16H25N5O2/c1-11-13(12(2)22)8-17-16(18-11)21-9-14(15(23)10-21)20-6-4-19(3)5-7-20/h8,14-15,23H,4-7,9-10H2,1-3H3/t14-,15-/m0/s1
• InChIKey: MJSCWKVUWVBYQT-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-methylpyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-methylpyrimidin-5-yl}ethanone
• 别名: 1-{2-[(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-methylpyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 14.154064
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6213126
• LogD (pH = 7.4): -0.8918482
• Log P: -0.35074568
• 摩尔折射率: 89.8241 cm^3
• 极化性: 33.986507 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: 0.12
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3