4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 491141
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: CC(Cc1[nH]c(=O)nc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)C
• InChI: InChI=1S/C27H29N3O3/c1-16(2)13-20-14-23(29-27(33)28-20)26(32)30-12-4-6-19(15-30)25(31)22-11-10-18-9-8-17-5-3-7-21(22)24(17)18/h3,5,7,10-11,14,16,19H,4,6,8-9,12-13,15H2,1-2H3,(H,28,29,33)
• InChIKey: BVTVSKZYTIMQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
• 别名: 4-{[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]carbonyl}-6-isobutyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.627792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2016773
• LogD (pH = 7.4): 4.199436
• Log P: 4.201706
• 摩尔折射率: 129.2339 cm^3
• 极化性: 49.754417 Å^3
• 极化表面积: 78.84 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: 1
• Log P: 3.36
• LOG S: -5.65
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4