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

• ChemBase编号: 849835
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(c2c(nc(n1)C)scc2)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C20H29N5O2S/c1-14-21-19(16-6-12-28-20(16)22-14)25-7-5-17(15(13-25)3-4-18(26)27)24-10-8-23(2)9-11-24/h6,12,15,17H,3-5,7-11,13H2,1-2H3,(H,26,27)/t15-,17+/m1/s1
• InChIKey: BBJRYOBPGGVKOR-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7821608
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6423653
• LogD (pH = 7.4): -0.42909038
• Log P: -0.42928883
• 摩尔折射率: 112.1665 cm^3
• 极化性: 43.01545 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: 0.92
• LOG S: -5.0
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5