[(3R,4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 339040
• 分子式: C18H31N5OS
• 平均质量: 365.53664
• 单一同位素质量: 365.22493164
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C18H31N5OS/c1-3-25-18-19-8-15(9-20-18)10-23-12-16(17(13-23)14-24)11-22-6-4-21(2)5-7-22/h8-9,16-17,24H,3-7,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: XGILWZPNLROCJK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-{[2-(ethylthio)pyrimidin-5-yl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.470413
• LogD (pH = 7.4): -1.1635555
• Log P: 0.45253083
• 摩尔折射率: 106.6886 cm^3
• 极化性: 41.135544 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.64
• LOG S: -0.31
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7