N,N-bis(2-hydroxyethyl)-5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 751065
• 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(CCO)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)CCO
• InChI: InChI=1S/C21H26N4O3S/c1-15-17-19(22-9-5-8-16-6-3-2-4-7-16)23-14-24-20(17)29-18(15)21(28)25(10-12-26)11-13-27/h2-4,6-7,14,26-27H,5,8-13H2,1H3,(H,22,23,24)
• InChIKey: IPCBEFKURAPPBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.272394
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3802633
• LogD (pH = 7.4): 2.3817906
• Log P: 2.3818102
• 摩尔折射率: 116.7726 cm^3
• 极化性: 43.471138 Å^3
• 极化表面积: 98.58 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: 3
• Log P: 2.84
• LOG S: -4.06
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10