N-benzyl-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 637423
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(ncc(CN2CCC(C(=O)NCc3ccccc3)CC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-2-21-20-23-13-17(14-24-20)15-25-10-8-18(9-11-25)19(26)22-12-16-6-4-3-5-7-16/h3-7,13-14,18H,2,8-12,15H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: SAVATLDSJKVAIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.155542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5476129
• LogD (pH = 7.4): 1.1794511
• Log P: 1.7138215
• 摩尔折射率: 105.8668 cm^3
• 极化性: 39.688972 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 1.3
• LOG S: -2.89
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7