1-(2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 577460
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(cc(n1)C)NCCN1CC(C(=O)N)CCC1)c1c(O)cccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H25N5O2/c1-13-11-17(23-19(22-13)15-6-2-3-7-16(15)25)21-8-10-24-9-4-5-14(12-24)18(20)26/h2-3,6-7,11,14,25H,4-5,8-10,12H2,1H3,(H2,20,26)(H,21,22,23)
• InChIKey: OAGNUMYGJUTWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-(2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.312626
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.291649
• LogD (pH = 7.4): 0.36327988
• Log P: 0.50206137
• 摩尔折射率: 113.2823 cm^3
• 极化性: 39.058205 Å^3
• 极化表面积: 104.37 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: 1.61
• LOG S: -2.08
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6