5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 567274
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c1(nc(cc(n1)C)NCc1c(=O)[nH]c(=O)[nH]c1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCc2c[nH]c(=O)[nH]c2=O)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H15N5O3/c1-9-6-13(17-7-10-8-18-16(24)21-15(10)23)20-14(19-9)11-4-2-3-5-12(11)22/h2-6,8,22H,7H2,1H3,(H,17,19,20)(H2,18,21,23,24)
• InChIKey: DGCQDMSBZMHQRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 7.3528814
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.1717838
• LogD (pH = 7.4): 1.1496596
• Log P: 1.3422906
• 摩尔折射率: 99.0529 cm^3
• 极化性: 33.006653 Å^3
• 极化表面积: 116.24 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: 5
• 质子供体: 4
• Log P: 1.68
• LOG S: -1.74
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 4