4-(cyclopropylamino)-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 744382
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(c(c2c(s1)ncnc2NC1CC1)C)C(=O)NC1CCOC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CC1)NC1COCC1
• InChI: InChI=1S/C15H18N4O2S/c1-8-11-13(18-9-2-3-9)16-7-17-15(11)22-12(8)14(20)19-10-4-5-21-6-10/h7,9-10H,2-6H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: OMZPNMKMWUHQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylamino)-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(cyclopropylamino)-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(cyclopropylamino)-5-methyl-N-(tetrahydro-3-furanyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.703415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4459523
• LogD (pH = 7.4): 1.4474074
• Log P: 1.4474261
• 摩尔折射率: 86.144 cm^3
• 极化性: 31.981676 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.72
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4