(3R,4R)-3-cyclobutyl-4-methyl-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 503775
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: N1(c2c3sccc3ncn2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)c1ncnc2c1scc2
• InChI: InChI=1S/C15H19N3OS/c1-10-7-18(8-15(10,19)11-3-2-4-11)14-13-12(5-6-20-13)16-9-17-14/h5-6,9-11,19H,2-4,7-8H2,1H3/t10-,15+/m1/s1
• InChIKey: OMJYMVXNKYSELR-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.936795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8934557
• LogD (pH = 7.4): 2.900361
• Log P: 2.90045
• 摩尔折射率: 80.1404 cm^3
• 极化性: 31.585058 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.91
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2