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

• ChemBase编号: 419031
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C21H23N5O3S/c1-12-16-19(23-10-13-5-3-6-14(9-13)29-2)24-11-25-20(16)30-17(12)21(28)26-8-4-7-15(26)18(22)27/h3,5-6,9,11,15H,4,7-8,10H2,1-2H3,(H2,22,27)(H,23,24,25)/t15-/m0/s1
• InChIKey: SRPOLJBQNYMXPB-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.206065
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1584983
• LogD (pH = 7.4): 2.1598897
• Log P: 2.1599076
• 摩尔折射率: 116.4883 cm^3
• 极化性: 43.48273 Å^3
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.55
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5