(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-ol

• ChemBase编号: 736391
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C18H28N6O/c1-13(2)14-10-18(24-17(20-14)4-5-19-24)23-11-15(16(25)12-23)22-8-6-21(3)7-9-22/h4-5,10,13,15-16,25H,6-9,11-12H2,1-3H3/t15-,16-/m0/s1
• InChIKey: QIYCNBNRRJKZFG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-4-(4-methyl-1-piperazinyl)-3-pyrrolidinol

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): -1.1139568
• LogD (pH = 7.4): 0.65006596
• Log P: 1.3488711
• 摩尔折射率: 108.9813 cm^3
• 极化性: 37.7586 Å^3
• 极化表面积: 60.14 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: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -0.46
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 3