4-{[2-(dimethylamino)ethyl]amino}-N,N-diethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 373115
• 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(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCCN(C)C)ncn2)CC
• InChI: InChI=1S/C16H25N5OS/c1-6-21(7-2)16(22)13-11(3)12-14(17-8-9-20(4)5)18-10-19-15(12)23-13/h10H,6-9H2,1-5H3,(H,17,18,19)
• InChIKey: UNBJWHBUFFUZGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9975484
• LogD (pH = 7.4): 0.70571136
• Log P: 2.0365717
• 摩尔折射率: 97.7357 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.44
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4