N-(2-hydroxybutyl)-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 334695
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)NCC(O)CC
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)NCC(CC)O
• InChI: InChI=1S/C15H22N4O3S/c1-4-10(20)7-17-14(21)12-9(2)11-13(16-5-6-22-3)18-8-19-15(11)23-12/h8,10,20H,4-7H2,1-3H3,(H,17,21)(H,16,18,19)
• InChIKey: XVUYBXYZVFPPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxybutyl)-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-hydroxybutyl)-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-hydroxybutyl)-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.415425
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2811551
• LogD (pH = 7.4): 1.282636
• Log P: 1.282655
• 摩尔折射率: 91.6013 cm^3
• 极化性: 34.07113 Å^3
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.41
• LOG S: -3.69
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 6