5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-(propan-2-yl)pyrimidine

• ChemBase编号: 569455
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H23N5O/c1-11(2)15-20-9-14(12(3)21-15)17(23)22-8-4-5-13(10-22)16-18-6-7-19-16/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,18,19)
• InChIKey: AEHYGPPJVQSHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-isopropyl-4-methylpyrimidine
• 别名: 5-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-isopropyl-4-methylpyrimidine

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80710673
• LogD (pH = 7.4): 1.5623666
• Log P: 1.6059903
• 摩尔折射率: 89.0491 cm^3
• 极化性: 33.483017 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.8
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3