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

• ChemBase编号: 859932
• 分子式: C18H23N5OS2
• 平均质量: 389.53812
• 单一同位素质量: 389.13440238
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NCCc1sccc1
• Canonical SMILES: CN(CCNc1ncnc2c1c(C)c(s2)C(=O)NCCc1cccs1)C
• InChI: InChI=1S/C18H23N5OS2/c1-12-14-16(19-8-9-23(2)3)21-11-22-18(14)26-15(12)17(24)20-7-6-13-5-4-10-25-13/h4-5,10-11H,6-9H2,1-3H3,(H,20,24)(H,19,21,22)
• InChIKey: ZJXUPDYXVQXPHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.008895741
• LogD (pH = 7.4): 1.6943587
• Log P: 3.0252953
• 摩尔折射率: 109.7097 cm^3
• 极化性: 40.64218 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.56
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7