(3S,4S)-4-(4-methylpiperazin-1-yl)-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-ol

• ChemBase编号: 719952
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n2c(nc(c1)C)ccn2)N1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)c1cc(C)nc2n1ncc2
• InChI: InChI=1S/C16H24N6O/c1-12-9-16(22-15(18-12)3-4-17-22)21-10-13(14(23)11-21)20-7-5-19(2)6-8-20/h3-4,9,13-14,23H,5-8,10-11H2,1-2H3/t13-,14-/m0/s1
• InChIKey: OREMLDZIABFKHM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.1683855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3609202
• LogD (pH = 7.4): -0.59648854
• Log P: 0.105348945
• 摩尔折射率: 99.7799 cm^3
• 极化性: 34.081173 Å^3
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.16
• LOG S: 0.49
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 2