N-benzyl-5-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 362112
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(ncc(CN2CC(c3ncncc3)CCC2)cn1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C21H24N6/c1-2-5-17(6-3-1)11-23-21-24-12-18(13-25-21)14-27-10-4-7-19(15-27)20-8-9-22-16-26-20/h1-3,5-6,8-9,12-13,16,19H,4,7,10-11,14-15H2,(H,23,24,25)
• InChIKey: PXWYKZWJFIVRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-benzyl-5-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19965993
• LogD (pH = 7.4): 1.9359678
• Log P: 2.500639
• 摩尔折射率: 108.9154 cm^3
• 极化性: 40.687042 Å^3
• 极化表面积: 66.83 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: 1.48
• LOG S: -2.08
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6