5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 441462
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C16H21N5O2/c1-3-20-9-6-17-14(20)12-4-7-21(8-5-12)16(23)13-10-18-11(2)19-15(13)22/h6,9-10,12H,3-5,7-8H2,1-2H3,(H,18,19,22)
• InChIKey: LKYDWZQUJZOIRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.011686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1092768
• LogD (pH = 7.4): -0.46675175
• Log P: -0.42665043
• 摩尔折射率: 85.8766 cm^3
• 极化性: 32.48224 Å^3
• 极化表面积: 79.59 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: -0.99
• LOG S: -1.96
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3