methyl (2S)-1-[4-(cyclopropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 575634
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(c(c2c(s1)ncnc2NC1CC1)C)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(ncn2)NC1CC1
• InChI: InChI=1S/C17H20N4O3S/c1-9-12-14(20-10-5-6-10)18-8-19-15(12)25-13(9)16(22)21-7-3-4-11(21)17(23)24-2/h8,10-11H,3-7H2,1-2H3,(H,18,19,20)/t11-/m0/s1
• InChIKey: TUCVSPXWPXROLJ-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.398512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0100598
• LogD (pH = 7.4): 2.0114887
• Log P: 2.0115068
• 摩尔折射率: 95.5706 cm^3
• 极化性: 35.76358 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.25
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4