1-{2-[(4-methoxy-4-methylpentan-2-yl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 403251
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(CC(OC)(C)C)C
• Canonical SMILES: COC(CC(NCCn1c(C)cc(nc1=O)C)C)(C)C
• InChI: InChI=1S/C15H27N3O2/c1-11-9-13(3)18(14(19)17-11)8-7-16-12(2)10-15(4,5)20-6/h9,12,16H,7-8,10H2,1-6H3
• InChIKey: VTZNBEWOXYNAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methoxy-4-methylpentan-2-yl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(4-methoxy-4-methylpentan-2-yl)amino]ethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(3-methoxy-1,3-dimethylbutyl)amino]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3667898
• LogD (pH = 7.4): -1.2298546
• Log P: 0.79772496
• 摩尔折射率: 82.3802 cm^3
• 极化性: 31.540607 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.35
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7