6-methyl-2-{2-[(1-phenoxypropan-2-yl)amino]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 823682
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(COc1ccccc1)C
• Canonical SMILES: CC(COc1ccccc1)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H21N3O2/c1-12-10-16(20)19-15(18-12)8-9-17-13(2)11-21-14-6-4-3-5-7-14/h3-7,10,13,17H,8-9,11H2,1-2H3,(H,18,19,20)
• InChIKey: MJAVKEINTLDLJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{2-[(1-phenoxypropan-2-yl)amino]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-{2-[(1-phenoxypropan-2-yl)amino]ethyl}-3H-pyrimidin-4-one
• 别名: 6-methyl-2-{2-[(1-methyl-2-phenoxyethyl)amino]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.93337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6215148
• LogD (pH = 7.4): -0.32893184
• Log P: 0.8994013
• 摩尔折射率: 82.9735 cm^3
• 极化性: 31.911877 Å^3
• 极化表面积: 62.72 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: 2
• Log P: 1.04
• LOG S: -2.19
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7