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

• ChemBase编号: 527758
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: n1c(nccc1OCC)NCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCOc1ccnc(n1)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C12H15N5O2/c1-3-19-11-4-5-13-12(17-11)14-7-9-15-8(2)6-10(18)16-9/h4-6H,3,7H2,1-2H3,(H,13,14,17)(H,15,16,18)
• InChIKey: MUSGSZZCXZHGHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.111373
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.37751412
• LogD (pH = 7.4): 0.3816645
• Log P: 0.3892116
• 摩尔折射率: 72.9971 cm^3
• 极化性: 26.106863 Å^3
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.53
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5