2-ethyl-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 603895
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(c2c(C)cccc2)CNC(=O)c2cnc(nc2)CC)CCC(CC1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC(c1ccccc1C)N1CCC(CC1)C
• InChI: InChI=1S/C22H30N4O/c1-4-21-23-13-18(14-24-21)22(27)25-15-20(19-8-6-5-7-17(19)3)26-11-9-16(2)10-12-26/h5-8,13-14,16,20H,4,9-12,15H2,1-3H3,(H,25,27)
• InChIKey: OCCRGDLSPXEVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[2-(2-methylphenyl)-2-(4-methyl-1-piperidinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.176739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6770884
• LogD (pH = 7.4): 2.4535098
• Log P: 3.6074214
• 摩尔折射率: 109.9824 cm^3
• 极化性: 41.87201 Å^3
• 极化表面积: 58.12 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: 2.83
• LOG S: -4.29
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6