methyl (2S)-1-(5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 456020
• 分子式: C21H27N5O4S
• 平均质量: 445.53518
• 单一同位素质量: 445.17837537
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2
• InChI: InChI=1S/C21H27N5O4S/c1-13-16-18(22-8-5-10-25-9-4-7-15(25)27)23-12-24-19(16)31-17(13)20(28)26-11-3-6-14(26)21(29)30-2/h12,14H,3-11H2,1-2H3,(H,22,23,24)/t14-/m0/s1
• InChIKey: VQTQOWNKSFJWMF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-[(5-methyl-4-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)carbonyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 19.211884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0769051
• LogD (pH = 7.4): 1.0784245
• Log P: 1.0784439
• 摩尔折射率: 118.4104 cm^3
• 极化性: 44.362057 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.8
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 7