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

• ChemBase编号: 530773
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C22H25N5/c1-2-8-18(9-3-1)14-24-22-25-15-19(16-26-22)17-27-13-7-5-11-21(27)20-10-4-6-12-23-20/h1-4,6,8-10,12,15-16,21H,5,7,11,13-14,17H2,(H,24,25,26)
• InChIKey: WEXHOZZFGOUDGZ-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.2473626
• LogD (pH = 7.4): 3.4301608
• Log P: 3.5177646
• 摩尔折射率: 109.8382 cm^3
• 极化性: 41.67163 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