5-methyl-4-[(3-phenylpropyl)amino]-N-[2-(propan-2-yloxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 562902
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C22H28N4O2S/c1-15(2)28-13-12-24-21(27)19-16(3)18-20(25-14-26-22(18)29-19)23-11-7-10-17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,24,27)(H,23,25,26)
• InChIKey: DWBAARQELANJIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.598701
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2631745
• LogD (pH = 7.4): 4.2647257
• Log P: 4.2647457
• 摩尔折射率: 119.5022 cm^3
• 极化性: 44.7463 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 4.65
• LOG S: -6.57
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 9