4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(1-methoxypropan-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 724441
• 分子式: C22H28N4O4S
• 平均质量: 444.54712
• 单一同位素质量: 444.1831264
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2)C
• InChI: InChI=1S/C22H28N4O4S/c1-13(11-28-3)26-21(27)19-14(2)18-20(24-12-25-22(18)31-19)23-9-8-15-6-7-16(29-4)17(10-15)30-5/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,26,27)(H,23,24,25)
• InChIKey: BLOGPOFZTYBIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(1-methoxypropan-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(1-methoxypropan-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(2-methoxy-1-methylethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.709218
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.1464682
• LogD (pH = 7.4): 3.1480067
• Log P: 3.1480265
• 摩尔折射率: 123.079 cm^3
• 极化性: 46.13198 Å^3
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.4
• LOG S: -5.42
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 7