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

• ChemBase编号: 584950
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2)C)C
• InChI: InChI=1S/C21H26N4OS/c1-14(2)12-25(4)21(26)18-15(3)17-19(23-13-24-20(17)27-18)22-11-10-16-8-6-5-7-9-16/h5-9,13-14H,10-12H2,1-4H3,(H,22,23,24)
• InChIKey: WHABASXXBSZQEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.011608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5602064
• LogD (pH = 7.4): 4.5617294
• Log P: 4.5617485
• 摩尔折射率: 113.3312 cm^3
• 极化性: 42.208576 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.56
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6