N-(2-methoxy-5-methylphenyl)-2-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}acetamide

• ChemBase编号: 493932
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1c(ncnc1NCC(=O)Nc1c(ccc(c1)C)OC)C1CCNCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CNc1ncnc(c1)C1CCNCC1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-3-4-17(26-2)16(9-13)24-19(25)11-21-18-10-15(22-12-23-18)14-5-7-20-8-6-14/h3-4,9-10,12,14,20H,5-8,11H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: YHFDMIQLRFTRLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}acetamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}acetamide
• 别名: N-(2-methoxy-5-methylphenyl)-2-[(6-piperidin-4-ylpyrimidin-4-yl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 12.012825
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.607572
• LogD (pH = 7.4): -0.8507208
• Log P: 1.6199545
• 摩尔折射率: 104.119 cm^3
• 极化性: 38.36212 Å^3
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.19
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 6