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

• ChemBase编号: 706483
• 分子式: C23H19N5OS2
• 平均质量: 445.55986
• 单一同位素质量: 445.10310225
• SMILES: c1(c(c2c(s1)ncnc2NCc1sccc1)C)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1cccs1)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H19N5OS2/c1-14-19-21(25-12-17-6-4-8-30-17)27-13-28-23(19)31-20(14)22(29)26-11-15-9-16-5-2-3-7-18(16)24-10-15/h2-10,13H,11-12H2,1H3,(H,26,29)(H,25,27,28)
• InChIKey: ZBTRBIDLEZWFTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.543303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5793095
• LogD (pH = 7.4): 4.599849
• Log P: 4.600117
• 摩尔折射率: 125.3591 cm^3
• 极化性: 47.929596 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 4.22
• LOG S: -7.08
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6