3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl]propanoic acid

• ChemBase编号: 769595
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c12c(N3C[C@H]([C@@H](N4CCN(CC4)C)CC3)CCC(=O)O)ncnc2c(cs1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ncnc2c1scc2C
• InChI: InChI=1S/C20H29N5O2S/c1-14-12-28-19-18(14)21-13-22-20(19)25-6-5-16(15(11-25)3-4-17(26)27)24-9-7-23(2)8-10-24/h12-13,15-16H,3-11H2,1-2H3,(H,26,27)/t15-,16+/m1/s1
• InChIKey: JLPVRIWYHOHYQC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.473352
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3096246
• LogD (pH = 7.4): -0.2853792
• Log P: -0.27996075
• 摩尔折射率: 112.2587 cm^3
• 极化性: 43.659584 Å^3
• 极化表面积: 72.8 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: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.93
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5