N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[ethyl(2-methylprop-2-en-1-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 693084
• 分子式: C21H33N5OS
• 平均质量: 403.58462
• 单一同位素质量: 403.2405817
• SMILES: c12c(c(sc1ncnc2N(CC(=C)C)CC)C(=O)NCC(CN(C)C)(C)C)C
• Canonical SMILES: CCN(c1ncnc2c1c(C)c(s2)C(=O)NCC(CN(C)C)(C)C)CC(=C)C
• InChI: InChI=1S/C21H33N5OS/c1-9-26(10-14(2)3)18-16-15(4)17(28-20(16)24-13-23-18)19(27)22-11-21(5,6)12-25(7)8/h13H,2,9-12H2,1,3-8H3,(H,22,27)
• InChIKey: KBZMSTVUMZHDMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[ethyl(2-methylprop-2-en-1-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[ethyl(2-methylprop-2-en-1-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[ethyl(2-methyl-2-propen-1-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.615933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7655396
• LogD (pH = 7.4): 2.1841984
• Log P: 4.0975995
• 摩尔折射率: 119.3946 cm^3
• 极化性: 45.025978 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -4.02
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7