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

• ChemBase编号: 717753
• 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(c(cc1)OC)OC)C)C(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2
• InChI: InChI=1S/C24H29N5O4S/c1-16-20-22(25-8-7-17-5-6-18(32-2)19(13-17)33-3)26-14-27-23(20)34-21(16)24(31)29-10-4-9-28(15-30)11-12-29/h5-6,13-15H,4,7-12H2,1-3H3,(H,25,26,27)
• InChIKey: MDYAUFZSMHHOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-(4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepane-1-carbaldehyde
• 别名: 4-[(4-{[2-(3,4-dimethoxyphenyl)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: 19.011183
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.085839
• LogD (pH = 7.4): 2.0873585
• Log P: 2.087378
• 摩尔折射率: 133.2096 cm^3
• 极化性: 49.61928 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.88
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 5