3-(1-methyl-1H-imidazole-2-carbonyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 566566
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H20N6O2/c1-12-14(24-9-4-6-20-18(24)21-12)17(26)23-8-3-5-13(11-23)15(25)16-19-7-10-22(16)2/h4,6-7,9-10,13H,3,5,8,11H2,1-2H3
• InChIKey: FTDBIIRHCZMAAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.689184
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3936
• LogD (pH = 7.4): -0.37754261
• Log P: -0.37733328
• 摩尔折射率: 97.5041 cm^3
• 极化性: 35.619144 Å^3
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.87
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 3