N-ethyl-2-[4-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 647384
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C14H21N5O3/c1-3-15-12(20)9-18-4-6-19(7-5-18)14(22)11-8-16-10(2)17-13(11)21/h8H,3-7,9H2,1-2H3,(H,15,20)(H,16,17,21)
• InChIKey: UZCDKURMIFXUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-{4-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.010994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5751963
• LogD (pH = 7.4): -2.2000344
• Log P: -2.182787
• 摩尔折射率: 80.6418 cm^3
• 极化性: 30.770716 Å^3
• 极化表面积: 94.11 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: 5
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.45
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4