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

• ChemBase编号: 746427
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(nc(cc(n1)C)NCc1[nH]c(=O)cc(n1)C)c1cnccc1
• Canonical SMILES: Cc1cc(NCc2nc(C)cc(=O)[nH]2)nc(n1)c1cccnc1
• InChI: InChI=1S/C16H16N6O/c1-10-6-13(18-9-14-19-11(2)7-15(23)21-14)22-16(20-10)12-4-3-5-17-8-12/h3-8H,9H2,1-2H3,(H,18,20,22)(H,19,21,23)
• InChIKey: HJKLBZSIZMDIQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.112126
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7032151
• LogD (pH = 7.4): 1.1862032
• Log P: 1.205584
• 摩尔折射率: 99.685 cm^3
• 极化性: 32.835224 Å^3
• 极化表面积: 92.16 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: 2
• Log P: 0.25
• LOG S: -2.97
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4