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

• ChemBase编号: 596417
• 分子式: C26H27N5O2S
• 平均质量: 473.58988
• 单一同位素质量: 473.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C26H27N5O2S/c1-17-22-24(28-15-19-8-3-4-11-21(19)33-2)29-16-30-25(22)34-23(17)26(32)31-13-6-5-10-20(31)18-9-7-12-27-14-18/h3-4,7-9,11-12,14,16,20H,5-6,10,13,15H2,1-2H3,(H,28,29,30)
• InChIKey: UYLIONSAFGLBDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-5-methyl-6-[2-(pyridin-3-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-5-methyl-6-[2-(pyridin-3-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2-methoxybenzyl)-5-methyl-6-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2180514
• LogD (pH = 7.4): 4.2870765
• Log P: 4.288047
• 摩尔折射率: 135.5631 cm^3
• 极化性: 50.92519 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.358683

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -6.17
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5