[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase编号: 598191
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c12c(N3C[C@H]([C@H](C3)CO)CN3CCC(CC3)CO)ncnc1sc(c2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C19H28N4O2S/c1-13-6-17-18(20-12-21-19(17)26-13)23-8-15(16(9-23)11-25)7-22-4-2-14(10-24)3-5-22/h6,12,14-16,24-25H,2-5,7-11H2,1H3/t15-,16-/m1/s1
• InChIKey: OEQKYBOOPHMQCP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: (1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.140553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8334132
• LogD (pH = 7.4): -0.34921655
• Log P: 1.4744908
• 摩尔折射率: 106.2265 cm^3
• 极化性: 40.36791 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -1.59
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5