4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-6-(propan-2-yl)pyrimidine

• ChemBase编号: 577830
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(C(=O)C2CN(c3cc(ncn3)C(C)C)CCC2)n(ccn1)C
• Canonical SMILES: CC(c1ncnc(c1)N1CCCC(C1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C17H23N5O/c1-12(2)14-9-15(20-11-19-14)22-7-4-5-13(10-22)16(23)17-18-6-8-21(17)3/h6,8-9,11-13H,4-5,7,10H2,1-3H3
• InChIKey: FMPPZUYFHIBXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-isopropyl-6-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]pyrimidine
• 别名: [1-(6-isopropylpyrimidin-4-yl)piperidin-3-yl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.565457
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0844321
• LogD (pH = 7.4): 2.5812733
• Log P: 2.5931373
• 摩尔折射率: 90.631 cm^3
• 极化性: 33.678543 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.31
• LOG S: -2.6
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4