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

• ChemBase编号: 761347
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c12c(N3C[C@H]([C@H](C3)CO)CN3CCC(CC3)O)ncnc1sc(c2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C18H26N4O2S/c1-12-6-16-17(19-11-20-18(16)25-12)22-8-13(14(9-22)10-23)7-21-4-2-15(24)3-5-21/h6,11,13-15,23-24H,2-5,7-10H2,1H3/t13-,14-/m1/s1
• InChIKey: SAECIGYVGZESBJ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981197
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.175415
• LogD (pH = 7.4): -0.55415076
• Log P: 1.01389
• 摩尔折射率: 101.4085 cm^3
• 极化性: 38.530197 Å^3
• 极化表面积: 72.72 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: 2
• Log P: 0.09
• LOG S: -0.91
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4