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

• ChemBase编号: 617656
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(CCc1ccccc1)C
• Canonical SMILES: CC(CCc1ccccc1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H25N3O/c1-14(9-10-17-7-5-4-6-8-17)19-11-12-21-16(3)13-15(2)20-18(21)22/h4-8,13-14,19H,9-12H2,1-3H3
• InChIKey: OGYZFDQHZPOTSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64409214
• LogD (pH = 7.4): 0.35157192
• Log P: 2.5452921
• 摩尔折射率: 91.3829 cm^3
• 极化性: 34.85533 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.61
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7