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

• ChemBase编号: 342067
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2
• InChI: InChI=1S/C23H27N5O3S/c1-16-19-21(24-8-7-17-5-3-6-18(13-17)31-2)25-14-26-22(19)32-20(16)23(30)28-10-4-9-27(15-29)11-12-28/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,24,25,26)
• InChIKey: JPQDQFJGVQNHTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.011185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2435102
• LogD (pH = 7.4): 2.2450297
• Log P: 2.2450492
• 摩尔折射率: 126.7464 cm^3
• 极化性: 47.080788 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.94
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5