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

• ChemBase编号: 852197
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2
• InChI: InChI=1S/C22H25N5O2S/c1-14-17-20(24-11-5-9-15-7-3-2-4-8-15)25-13-26-21(17)30-18(14)22(29)27-12-6-10-16(27)19(23)28/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H2,23,28)(H,24,25,26)/t16-/m0/s1
• InChIKey: IMSNPSOVMGIQGQ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.208728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.049268
• LogD (pH = 7.4): 3.050789
• Log P: 3.0508087
• 摩尔折射率: 119.3811 cm^3
• 极化性: 44.54821 Å^3
• 极化表面积: 101.21 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: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.31
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7