N-ethyl-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 749656
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2
• InChI: InChI=1S/C18H20N4OS/c1-3-19-17(23)15-12(2)14-16(21-11-22-18(14)24-15)20-10-9-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,19,23)(H,20,21,22)
• InChIKey: KSJOFYUWRVSNMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-ethyl-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-ethyl-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.634448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.449015
• LogD (pH = 7.4): 3.4505577
• Log P: 3.4505775
• 摩尔折射率: 99.4389 cm^3
• 极化性: 36.68529 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: 3.9
• LOG S: -5.46
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5