(2S)-1-(4-{[2-(4-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 690888
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1)CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C22H25N5O3S/c1-13-17-20(24-10-9-14-5-7-15(30-2)8-6-14)25-12-26-21(17)31-18(13)22(29)27-11-3-4-16(27)19(23)28/h5-8,12,16H,3-4,9-11H2,1-2H3,(H2,23,28)(H,24,25,26)/t16-/m0/s1
• InChIKey: XGWGPFHXFGDIRH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(4-{[2-(4-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4-{[2-(4-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxamide
• 别名: 1-[(4-{[2-(4-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.208671
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4470382
• LogD (pH = 7.4): 2.4485495
• Log P: 2.4485688
• 摩尔折射率: 121.2433 cm^3
• 极化性: 45.244846 Å^3
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.86
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 6