N-[(2-methoxyphenyl)methyl]-5-methyl-6-(4-methylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 714422
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H25N5O2S/c1-14-17-19(22-12-15-6-4-5-7-16(15)28-3)23-13-24-20(17)29-18(14)21(27)26-10-8-25(2)9-11-26/h4-7,13H,8-12H2,1-3H3,(H,22,23,24)
• InChIKey: DQZXYFVRLQVTAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-5-methyl-6-(4-methylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-5-methyl-6-(4-methylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2-methoxybenzyl)-5-methyl-6-[(4-methyl-1-piperazinyl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.35909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9082593
• LogD (pH = 7.4): 2.689381
• Log P: 2.7182326
• 摩尔折射率: 117.3453 cm^3
• 极化性: 43.7663 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.93
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4