N,5-dimethyl-N-(2-methylpropyl)-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 833077
• 分子式: C18H22N4OS2
• 平均质量: 374.52348
• 单一同位素质量: 374.12350334
• SMILES: c1(c(c2c(s1)ncnc2NCc1sccc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccs1)C)C
• InChI: InChI=1S/C18H22N4OS2/c1-11(2)9-22(4)18(23)15-12(3)14-16(20-10-21-17(14)25-15)19-8-13-6-5-7-24-13/h5-7,10-11H,8-9H2,1-4H3,(H,19,20,21)
• InChIKey: UHUQKTICBXTBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(2-methylpropyl)-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-N-(2-methylpropyl)-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-isobutyl-N,5-dimethyl-4-[(2-thienylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.945232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.184572
• LogD (pH = 7.4): 4.185951
• Log P: 4.185969
• 摩尔折射率: 105.4661 cm^3
• 极化性: 39.112713 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.51
• LOG S: -5.19
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5