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

• ChemBase编号: 706767
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCCCC2)c2c(nc(n1)C)ccs2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C18H26N4OS/c1-13-19-16-5-8-24-17(16)18(20-13)22-10-14(15(11-22)12-23)9-21-6-3-2-4-7-21/h5,8,14-15,23H,2-4,6-7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: ZRDUEHVIJUZBCA-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9956927
• LogD (pH = 7.4): 0.49539533
• Log P: 2.5323944
• 摩尔折射率: 99.0697 cm^3
• 极化性: 38.55611 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.38
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4