4-{[2-(dimethylamino)ethyl]amino}-N,5-dimethyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 828660
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)N(C(C)C)C
• Canonical SMILES: CN(CCNc1ncnc2c1c(C)c(s2)C(=O)N(C(C)C)C)C
• InChI: InChI=1S/C16H25N5OS/c1-10(2)21(6)16(22)13-11(3)12-14(17-7-8-20(4)5)18-9-19-15(12)23-13/h9-10H,7-8H2,1-6H3,(H,17,18,19)
• InChIKey: KUNABFRFVKAKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethylamino)ethyl]amino}-N,5-dimethyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(dimethylamino)ethyl]amino}-N-isopropyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(dimethylamino)ethyl]amino}-N-isopropyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.402973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93778133
• LogD (pH = 7.4): 0.76547843
• Log P: 2.0963387
• 摩尔折射率: 97.4059 cm^3
• 极化性: 36.06784 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.86
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4