[(2S)-1-(4-{[(2-fluorophenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methanol

• ChemBase编号: 344711
• 分子式: C20H21FN4O2S
• 平均质量: 400.4697432
• 单一同位素质量: 400.13692515
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(F)cccc1)C)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccc1F
• InChI: InChI=1S/C20H21FN4O2S/c1-12-16-18(22-9-13-5-2-3-7-15(13)21)23-11-24-19(16)28-17(12)20(27)25-8-4-6-14(25)10-26/h2-3,5,7,11,14,26H,4,6,8-10H2,1H3,(H,22,23,24)/t14-/m0/s1
• InChIKey: LFZXTRKIBMEDEC-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-(4-{[(2-fluorophenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-(4-{[(2-fluorophenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methanol
• 别名: [(2S)-1-({4-[(2-fluorobenzyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.091387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.945538
• LogD (pH = 7.4): 2.946931
• Log P: 2.9469488
• 摩尔折射率: 108.5519 cm^3
• 极化性: 40.048447 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.92
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5