5-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 393120
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-12-8-15(20)5-6-16(12)17(25)13-4-3-7-24(11-13)18(26)14-9-22-19(21-2)23-10-14/h5-6,8-10,13H,3-4,7,11H2,1-2H3,(H,21,22,23)
• InChIKey: OUZWDFHSTXOAOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.727724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5999215
• LogD (pH = 7.4): 2.600014
• Log P: 2.6000152
• 摩尔折射率: 103.6249 cm^3
• 极化性: 37.992794 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.21
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4