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

• ChemBase编号: 694616
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H25N5/c1-2-7-18(8-3-1)13-24-22-25-14-19(15-26-22)17-27-12-5-4-10-21(27)20-9-6-11-23-16-20/h1-3,6-9,11,14-16,21H,4-5,10,12-13,17H2,(H,24,25,26)
• InChIKey: HLRUKTDHCHKEII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2869576
• LogD (pH = 7.4): 2.9267783
• Log P: 3.2841034
• 摩尔折射率: 110.2853 cm^3
• 极化性: 41.670692 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.47
• LOG S: -1.62
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6