N-[(3S,4R)-4-(propan-2-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 475190
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: N1(c2c3sccc3ncn2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1ncnc2c1scc2
• InChI: InChI=1S/C15H20N4OS/c1-9(2)11-6-19(7-13(11)18-10(3)20)15-14-12(4-5-21-14)16-8-17-15/h4-5,8-9,11,13H,6-7H2,1-3H3,(H,18,20)/t11-,13+/m0/s1
• InChIKey: DMKISFCXKUWHDV-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-isopropyl-1-thieno[3,2-d]pyrimidin-4-yl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.397202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1879025
• LogD (pH = 7.4): 2.1949968
• Log P: 2.195088
• 摩尔折射率: 83.9587 cm^3
• 极化性: 32.90506 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.15
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3