(3S,4S)-1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 545299
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: n1c(nc(cc1N1C[C@H](N2CCN(CC2)C)[C@H](C1)O)CC)N1CCCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCCC1)N1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H34N6O/c1-3-16-13-19(22-20(21-16)25-7-5-4-6-8-25)26-14-17(18(27)15-26)24-11-9-23(2)10-12-24/h13,17-18,27H,3-12,14-15H2,1-2H3/t17-,18-/m0/s1
• InChIKey: WLIORVKXDUMQRS-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.168027
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.702928
• LogD (pH = 7.4): 1.3733803
• Log P: 2.34501
• 摩尔折射率: 110.9323 cm^3
• 极化性: 41.686848 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4