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

• ChemBase编号: 421577
• 分子式: C22H25N5O4S
• 平均质量: 455.53
• 单一同位素质量: 455.16272531
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C22H25N5O4S/c1-14-17-20(23-11-15-5-4-6-16(30-2)18(15)31-3)24-12-25-21(17)32-19(14)22(29)27-9-7-26(13-28)8-10-27/h4-6,12-13H,7-11H2,1-3H3,(H,23,24,25)
• InChIKey: RXYAUXNHHJRZKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carbaldehyde
• IUPAC传统名: 4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carbaldehyde
• 别名: 4-({4-[(2,3-dimethoxybenzyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-1-piperazinecarbaldehyde

理论计算性质

JChem

• Acid pKa: 17.353289
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7373437
• LogD (pH = 7.4): 1.7387391
• Log P: 1.738757
• 摩尔折射率: 123.5892 cm^3
• 极化性: 46.02482 Å^3
• 极化表面积: 96.89 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: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.54
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 4