N-butyl-4-(cyclopropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 397280
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c12c(c(sc1ncnc2NC1CC1)C(=O)NCCCC)C
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(ncn2)NC1CC1
• InChI: InChI=1S/C15H20N4OS/c1-3-4-7-16-14(20)12-9(2)11-13(19-10-5-6-10)17-8-18-15(11)21-12/h8,10H,3-7H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: RDCFXUKAJQQIMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6298895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.868621
• LogD (pH = 7.4): 2.87008
• Log P: 2.8700986
• 摩尔折射率: 86.4075 cm^3
• 极化性: 31.97885 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.78
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4