3-(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide

• ChemBase编号: 516082
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(ncc(CN2CCC(CCC(=O)Nc3cc(ccc3)C)CC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C22H31N5O/c1-3-23-22-24-14-19(15-25-22)16-27-11-9-18(10-12-27)7-8-21(28)26-20-6-4-5-17(2)13-20/h4-6,13-15,18H,3,7-12,16H2,1-2H3,(H,26,28)(H,23,24,25)
• InChIKey: YVIRDTKGANWZRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.211731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.515303
• LogD (pH = 7.4): 2.2894554
• Log P: 3.1535084
• 摩尔折射率: 117.0299 cm^3
• 极化性: 43.288136 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.18
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8