N-benzyl-5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 691940
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(noc(c1)C)C1N(Cc2cnc(nc2)NCc2ccccc2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-16-11-19(25-27-16)20-9-5-6-10-26(20)15-18-13-23-21(24-14-18)22-12-17-7-3-2-4-8-17/h2-4,7-8,11,13-14,20H,5-6,9-10,12,15H2,1H3,(H,22,23,24)
• InChIKey: YURCMRUJVUUXGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-benzyl-5-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3292544
• LogD (pH = 7.4): 3.256084
• Log P: 3.2995436
• 摩尔折射率: 108.5868 cm^3
• 极化性: 40.291973 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 2.29
• LOG S: -2.8
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6