N-(1-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide

• ChemBase编号: 651971
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(ncc(CN2CC(NC(=O)C)CCC2)cn1)NCc1ccccc1
• Canonical SMILES: CC(=O)NC1CCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-15(25)23-18-8-5-9-24(14-18)13-17-11-21-19(22-12-17)20-10-16-6-3-2-4-7-16/h2-4,6-7,11-12,18H,5,8-10,13-14H2,1H3,(H,23,25)(H,20,21,22)
• InChIKey: ZVCQFNHZURIERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide
• 别名: N-(1-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.514497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25589564
• LogD (pH = 7.4): 1.1764493
• Log P: 1.3545969
• 摩尔折射率: 100.6222 cm^3
• 极化性: 37.84641 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.4
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6