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

• ChemBase编号: 662915
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2)C)O
• InChI: InChI=1S/C21H26N4O4S/c1-13-17-19(22-8-7-14-5-4-6-16(9-14)29-3)23-12-24-20(17)30-18(13)21(28)25(2)10-15(27)11-26/h4-6,9,12,15,26-27H,7-8,10-11H2,1-3H3,(H,22,23,24)
• InChIKey: FOKNQKRJFRPNIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982556
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.8377966
• LogD (pH = 7.4): 1.8393178
• Log P: 1.8393373
• 摩尔折射率: 118.305 cm^3
• 极化性: 44.171238 Å^3
• 极化表面积: 107.81 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: 6
• 质子供体: 3
• Log P: 2.75
• LOG S: -3.51
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 8