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

• ChemBase编号: 408100
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: N1(c2c3c(ncn2)scc3)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1ncnc2c1ccs2
• InChI: InChI=1S/C19H20N4OS/c1-12-3-5-14(6-4-12)16-9-23(10-17(16)22-13(2)24)18-15-7-8-25-19(15)21-11-20-18/h3-8,11,16-17H,9-10H2,1-2H3,(H,22,24)/t16-,17+/m0/s1
• InChIKey: FRDVEVWSVTZULK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.351102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0811965
• LogD (pH = 7.4): 3.092195
• Log P: 3.0923374
• 摩尔折射率: 100.2699 cm^3
• 极化性: 38.07727 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: 3.53
• LOG S: -4.79
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3