ethyl 4-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 647558
• 分子式: C24H29N5O4S
• 平均质量: 483.58316
• 单一同位素质量: 483.19402543
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2
• InChI: InChI=1S/C24H29N5O4S/c1-4-33-24(31)29-12-10-28(11-13-29)23(30)20-16(2)19-21(26-15-27-22(19)34-20)25-9-8-17-6-5-7-18(14-17)32-3/h5-7,14-15H,4,8-13H2,1-3H3,(H,25,26,27)
• InChIKey: GMJIVWBHKMPNIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.01112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2083492
• LogD (pH = 7.4): 3.209868
• Log P: 3.2098873
• 摩尔折射率: 132.7437 cm^3
• 极化性: 49.634304 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.62
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 5