N-(butan-2-yl)-5-methyl-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 521642
• 分子式: C17H20N4OS2
• 平均质量: 360.4969
• 单一同位素质量: 360.10785328
• SMILES: c1(c(c2c(s1)ncnc2NCc1sccc1)C)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1sc2c(c1C)c(ncn2)NCc1cccs1)C
• InChI: InChI=1S/C17H20N4OS2/c1-4-10(2)21-16(22)14-11(3)13-15(19-9-20-17(13)24-14)18-8-12-6-5-7-23-12/h5-7,9-10H,4,8H2,1-3H3,(H,21,22)(H,18,19,20)
• InChIKey: RPGDLFLAHXRKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-5-methyl-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-(sec-butyl)-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(sec-butyl)-5-methyl-4-[(2-thienylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.737702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0124826
• LogD (pH = 7.4): 4.0138774
• Log P: 4.013895
• 摩尔折射率: 100.5166 cm^3
• 极化性: 37.27648 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -5.54
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5