4-tert-butyl-6-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 781424
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC)CCC2)cc(nc(=O)[nH]1)C(C)(C)C
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cc(nc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C19H27N5O2/c1-5-23-10-8-20-16(23)13-7-6-9-24(12-13)17(25)14-11-15(19(2,3)4)22-18(26)21-14/h8,10-11,13H,5-7,9,12H2,1-4H3,(H,21,22,26)
• InChIKey: KCOIMOLEZQUWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-6-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-tert-butyl-6-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrimidin-2-one
• 别名: 4-tert-butyl-6-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.560953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0187732
• LogD (pH = 7.4): 1.6331618
• Log P: 1.6879295
• 摩尔折射率: 100.8616 cm^3
• 极化性: 37.98834 Å^3
• 极化表面积: 79.59 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: -0.4
• LOG S: -2.77
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4