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

• ChemBase编号: 617151
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nccnc1C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1nccnc1C
• InChI: InChI=1S/C13H17N5O/c1-9-8-10(2)18(13(19)17-9)7-6-16-12-11(3)14-4-5-15-12/h4-5,8H,6-7H2,1-3H3,(H,15,16)
• InChIKey: FCZBPGUEOHEHOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.133642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39977056
• LogD (pH = 7.4): -0.39960286
• Log P: -0.3996007
• 摩尔折射率: 75.1451 cm^3
• 极化性: 27.154154 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.02
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4