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

• ChemBase编号: 498866
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(COc1ccccc1)C
• Canonical SMILES: CC(COc1ccccc1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H23N3O2/c1-13-11-15(3)20(17(21)19-13)10-9-18-14(2)12-22-16-7-5-4-6-8-16/h4-8,11,14,18H,9-10,12H2,1-3H3
• InChIKey: AKPTWXVAICDEEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2869215
• LogD (pH = 7.4): 0.2128983
• Log P: 1.7316387
• 摩尔折射率: 87.9665 cm^3
• 极化性: 33.75406 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: 2.22
• LOG S: -3.29
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7