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

• ChemBase编号: 687353
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: N1(c2c3c(ncn2)scc3)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1ncnc2c1ccs2
• InChI: InChI=1S/C19H20N4O2S/c1-12(24)22-17-10-23(18-15-7-8-26-19(15)21-11-20-18)9-16(17)13-3-5-14(25-2)6-4-13/h3-8,11,16-17H,9-10H2,1-2H3,(H,22,24)/t16-,17+/m0/s1
• InChIKey: RMRFZHOBVDNDMN-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.132847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4101038
• LogD (pH = 7.4): 2.4211025
• Log P: 2.4212446
• 摩尔折射率: 101.6919 cm^3
• 极化性: 38.839203 Å^3
• 极化表面积: 67.35 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: 2.99
• LOG S: -4.44
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4