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

• ChemBase编号: 467659
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(c(c2c(s1)ncnc2NC1CC1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(ncn2)NC1CC1)CC
• InChI: InChI=1S/C15H20N4OS/c1-4-19(5-2)15(20)12-9(3)11-13(18-10-6-7-10)16-8-17-14(11)21-12/h8,10H,4-7H2,1-3H3,(H,16,17,18)
• InChIKey: WYKOZPPAXIVIEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.399391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4820352
• LogD (pH = 7.4): 2.4834733
• Log P: 2.4834917
• 摩尔折射率: 86.9278 cm^3
• 极化性: 31.978886 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.41
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3