{4-[(1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 477852
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: c1(c2c(ncn1)scc2)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)c1ncnc2c1ccs2
• InChI: InChI=1S/C18H19N3OS/c22-11-14-3-1-13(2-4-14)9-15-5-7-21(10-15)17-16-6-8-23-18(16)20-12-19-17/h1-4,6,8,12,15,22H,5,7,9-11H2
• InChIKey: PXCZSWGVQGJPBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: {4-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.051071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5659256
• LogD (pH = 7.4): 3.577369
• Log P: 3.5775168
• 摩尔折射率: 94.2816 cm^3
• 极化性: 35.64118 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.88
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4