N-(2,3-dihydroxypropyl)-N,5-dimethyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 319755
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)C)O
• InChI: InChI=1S/C21H26N4O3S/c1-14-17-19(22-10-6-9-15-7-4-3-5-8-15)23-13-24-20(17)29-18(14)21(28)25(2)11-16(27)12-26/h3-5,7-8,13,16,26-27H,6,9-12H2,1-2H3,(H,22,23,24)
• InChIKey: SYDHZQROPFSTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-N,5-dimethyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-N,5-dimethyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2,3-dihydroxypropyl)-N,5-dimethyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.982557
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.4400265
• LogD (pH = 7.4): 2.4415576
• Log P: 2.4415772
• 摩尔折射率: 116.4428 cm^3
• 极化性: 43.47113 Å^3
• 极化表面积: 98.58 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: 3
• Log P: 3.21
• LOG S: -3.94
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9