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

• ChemBase编号: 758845
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(C(=O)NCC(N2CCC(CC2)C)c2ccc(cc2)C)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCC(c1ccc(cc1)C)N1CCC(CC1)C
• InChI: InChI=1S/C23H32N4O/c1-4-5-21-20(14-24-16-26-21)23(28)25-15-22(19-8-6-17(2)7-9-19)27-12-10-18(3)11-13-27/h6-9,14,16,18,22H,4-5,10-13,15H2,1-3H3,(H,25,28)
• InChIKey: TXISQIDPIBBGRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1772375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.177378
• LogD (pH = 7.4): 2.9509647
• Log P: 3.8542178
• 摩尔折射率: 114.5505 cm^3
• 极化性: 43.714485 Å^3
• 极化表面积: 58.12 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: 3.53
• LOG S: -4.99
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7