N-benzyl-5-[(4-ethoxypiperidin-1-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 699402
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(ncc(CN2CCC(CC2)OCC)cn1)NCc1ccccc1
• Canonical SMILES: CCOC1CCN(CC1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-2-24-18-8-10-23(11-9-18)15-17-13-21-19(22-14-17)20-12-16-6-4-3-5-7-16/h3-7,13-14,18H,2,8-12,15H2,1H3,(H,20,21,22)
• InChIKey: PBNYBTVZJAGYTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08306783
• LogD (pH = 7.4): 1.6456488
• Log P: 2.1851635
• 摩尔折射率: 99.2415 cm^3
• 极化性: 37.335735 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.49
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7