6-[4-(2-methoxyethyl)piperazine-1-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 488143
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2
• InChI: InChI=1S/C24H31N5O3S/c1-17-20-22(25-8-7-18-5-4-6-19(15-18)32-3)26-16-27-23(20)33-21(17)24(30)29-11-9-28(10-12-29)13-14-31-2/h4-6,15-16H,7-14H2,1-3H3,(H,25,26,27)
• InChIKey: YWWXXBLUZNFSEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.01112
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.193627
• LogD (pH = 7.4): 2.9342477
• Log P: 2.9599183
• 摩尔折射率: 133.1438 cm^3
• 极化性: 49.915234 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: 3.75
• LOG S: -4.18
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7