4,6-dimethyl-1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 569967
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H23N5O/c1-14-5-4-6-18(9-14)19-22-12-17(13-23-19)11-21-7-8-25-16(3)10-15(2)24-20(25)26/h4-6,9-10,12-13,21H,7-8,11H2,1-3H3
• InChIKey: PERBPFYSHZBYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]pyrimidin-2-one
• 别名: 4,6-dimethyl-1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.081909694
• LogD (pH = 7.4): 1.6666433
• Log P: 2.6016462
• 摩尔折射率: 114.7247 cm^3
• 极化性: 39.64885 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.36
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6