4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-6-(2-methylpropyl)pyrimidine

• ChemBase编号: 732912
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(C2CN(C(=O)c3nc(nc(c3)CC(C)C)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cc(CC(C)C)nc(n1)C
• InChI: InChI=1S/C20H29N5O/c1-5-24-10-8-21-19(24)16-7-6-9-25(13-16)20(26)18-12-17(11-14(2)3)22-15(4)23-18/h8,10,12,14,16H,5-7,9,11,13H2,1-4H3
• InChIKey: ZZVVLBYLNIDXDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-6-(2-methylpropyl)pyrimidine
• IUPAC传统名: 4-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-methyl-6-(2-methylpropyl)pyrimidine
• 别名: 4-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-6-isobutyl-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0681524
• LogD (pH = 7.4): 2.7403314
• Log P: 2.7699828
• 摩尔折射率: 102.8975 cm^3
• 极化性: 38.922844 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.41
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5