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

• ChemBase编号: 342325
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2
• InChI: InChI=1S/C21H26N4O3S/c1-14-17-19(22-10-8-15-6-4-7-16(12-15)28-3)24-13-25-21(17)29-18(14)20(26)23-9-5-11-27-2/h4,6-7,12-13H,5,8-11H2,1-3H3,(H,23,26)(H,22,24,25)
• InChIKey: SLWSAEZMXVODCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6294365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9475203
• LogD (pH = 7.4): 2.9490626
• Log P: 2.9490824
• 摩尔折射率: 117.0624 cm^3
• 极化性: 43.59625 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 3.66
• LOG S: -5.55
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 8