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

• ChemBase编号: 715766
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C21H23N5O3S/c1-12-16-19(23-10-13-6-3-4-8-15(13)29-2)24-11-25-20(16)30-17(12)21(28)26-9-5-7-14(26)18(22)27/h3-4,6,8,11,14H,5,7,9-10H2,1-2H3,(H2,22,27)(H,23,24,25)/t14-/m0/s1
• InChIKey: KHFNSPKTPLEBMN-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.205179
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.158501
• LogD (pH = 7.4): 2.1598897
• Log P: 2.1599076
• 摩尔折射率: 116.4883 cm^3
• 极化性: 43.482937 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: -3.7
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5