5-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 717250
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C21H26N4O3/c1-13-8-16(9-14(2)19(13)28-4)18(26)15-6-5-7-25(12-15)20(27)17-10-23-21(22-3)24-11-17/h8-11,15H,5-7,12H2,1-4H3,(H,22,23,24)
• InChIKey: PZCQYPXGMJTOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine
• 别名: (4-methoxy-3,5-dimethylphenyl)(1-{[2-(methylamino)pyrimidin-5-yl]carbonyl}piperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.755756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3516269
• LogD (pH = 7.4): 2.3517196
• Log P: 2.3517208
• 摩尔折射率: 110.3245 cm^3
• 极化性: 40.38829 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.15
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5