methyl (2S)-1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 667562
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2
• InChI: InChI=1S/C22H28N4O3S/c1-14-17-19(23-11-10-15-7-4-3-5-8-15)24-13-25-20(17)30-18(14)21(27)26-12-6-9-16(26)22(28)29-2/h7,13,16H,3-6,8-12H2,1-2H3,(H,23,24,25)/t16-/m0/s1
• InChIKey: JIHGZQXJIZIIAM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-[(4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 19.032364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6197307
• LogD (pH = 7.4): 3.6212418
• Log P: 3.6212611
• 摩尔折射率: 119.6324 cm^3
• 极化性: 44.68127 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 4.52
• LOG S: -6.04
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6