4-[(1-benzothiophen-2-ylmethyl)amino]-5-methyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 851165
• 分子式: C20H20N4OS2
• 平均质量: 396.529
• 单一同位素质量: 396.10785328
• SMILES: c1(c(c2c(s1)ncnc2NCc1sc2c(c1)cccc2)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1sc2c(c1C)c(ncn2)NCc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C20H20N4OS2/c1-11(2)24-19(25)17-12(3)16-18(22-10-23-20(16)27-17)21-9-14-8-13-6-4-5-7-15(13)26-14/h4-8,10-11H,9H2,1-3H3,(H,24,25)(H,21,22,23)
• InChIKey: UQEBCICUXSCBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-benzothiophen-2-ylmethyl)amino]-5-methyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(1-benzothiophen-2-ylmethyl)amino]-N-isopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(1-benzothien-2-ylmethyl)amino]-N-isopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.74136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.585543
• LogD (pH = 7.4): 4.5869374
• Log P: 4.5869555
• 摩尔折射率: 112.2269 cm^3
• 极化性: 42.922028 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.59
• LOG S: -6.47
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4