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

• ChemBase编号: 837929
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2)CC
• InChI: InChI=1S/C22H28N4O3S/c1-6-26(7-2)22(27)19-14(3)18-20(24-13-25-21(18)30-19)23-11-10-15-8-9-16(28-4)17(12-15)29-5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,23,24,25)
• InChIKey: DGHDFQMJNMNXTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.011282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.714179
• LogD (pH = 7.4): 3.7156994
• Log P: 3.715719
• 摩尔折射率: 122.0106 cm^3
• 极化性: 45.418453 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.02
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5