N-benzyl-5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 397174
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(ncc(CN2CCC(Oc3ncccn3)CC2)cn1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C21H24N6O/c1-2-5-17(6-3-1)13-24-20-25-14-18(15-26-20)16-27-11-7-19(8-12-27)28-21-22-9-4-10-23-21/h1-6,9-10,14-15,19H,7-8,11-13,16H2,(H,24,25,26)
• InChIKey: ABIFCMFLVJAQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-benzyl-5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624555
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5718561
• LogD (pH = 7.4): 2.0618975
• Log P: 2.2746563
• 摩尔折射率: 110.6119 cm^3
• 极化性: 41.44521 Å^3
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.66
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 7