4-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 782190
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H23ClN4O2/c1-12(2)16-10-17(24-20(22)23-16)19(27)25-9-3-4-14(11-25)18(26)13-5-7-15(21)8-6-13/h5-8,10,12,14H,3-4,9,11H2,1-2H3,(H2,22,23,24)
• InChIKey: PCIJCXDZOWNLRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]-6-isopropylpyrimidin-2-amine
• 别名: {1-[(2-amino-6-isopropyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}(4-chlorophenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.924586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5451698
• LogD (pH = 7.4): 3.5456266
• Log P: 3.5456324
• 摩尔折射率: 106.5112 cm^3
• 极化性: 39.829464 Å^3
• 极化表面积: 89.18 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: 3.12
• LOG S: -5.5
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 3