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

• ChemBase编号: 319674
• 分子式: C18H23N5OS2
• 平均质量: 389.53812
• 单一同位素质量: 389.13440238
• SMILES: c1(c(c2c(s1)ncnc2NCCCN(C)C)C)C(=O)NCc1sccc1
• Canonical SMILES: CN(CCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1cccs1)C
• InChI: InChI=1S/C18H23N5OS2/c1-12-14-16(19-7-5-8-23(2)3)21-11-22-18(14)26-15(12)17(24)20-10-13-6-4-9-25-13/h4,6,9,11H,5,7-8,10H2,1-3H3,(H,20,24)(H,19,21,22)
• InChIKey: RSAABQADMGSTKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.461205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.559887
• LogD (pH = 7.4): 0.80773413
• Log P: 2.796594
• 摩尔折射率: 109.7097 cm^3
• 极化性: 40.64184 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: 3.42
• LOG S: -4.6
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7