N-ethyl-5-methyl-N-(2-methylprop-2-en-1-yl)-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 659617
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c1(c(c2c(s1)ncnc2N(CC(=C)C)CC)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCN(c1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)c1ccccc1)CC(=C)C
• InChI: InChI=1S/C24H29N5OS/c1-5-27(15-17(2)3)22-20-18(4)21(31-23(20)26-16-25-22)24(30)29-13-11-28(12-14-29)19-9-7-6-8-10-19/h6-10,16H,2,5,11-15H2,1,3-4H3
• InChIKey: HKYZDNSJSGAGKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methyl-N-(2-methylprop-2-en-1-yl)-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-5-methyl-N-(2-methylprop-2-en-1-yl)-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-ethyl-5-methyl-N-(2-methyl-2-propen-1-yl)-6-[(4-phenyl-1-piperazinyl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0045204
• LogD (pH = 7.4): 5.0091763
• Log P: 5.009236
• 摩尔折射率: 129.1961 cm^3
• 极化性: 47.98142 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -5.6
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5