6-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 533187
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H31N5O3S/c1-17-20-22(25-9-6-14-31-2)26-16-27-23(20)33-21(17)24(30)29-12-10-28(11-13-29)15-18-7-4-5-8-19(18)32-3/h4-5,7-8,16H,6,9-15H2,1-3H3,(H,25,26,27)
• InChIKey: LTNZZHZFSHPOKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.146997
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1926708
• LogD (pH = 7.4): 2.7180088
• Log P: 2.731217
• 摩尔折射率: 133.2542 cm^3
• 极化性: 49.98836 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.14
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7