6-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-3-yl}-2-(oxan-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 417853
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1c([nH]c(=O)cc1C1CN(Cc2cnc(cc2)OC)CCC1)C1CCOCC1
• Canonical SMILES: COc1ccc(cn1)CN1CCCC(C1)c1cc(=O)[nH]c(n1)C1CCOCC1
• InChI: InChI=1S/C21H28N4O3/c1-27-20-5-4-15(12-22-20)13-25-8-2-3-17(14-25)18-11-19(26)24-21(23-18)16-6-9-28-10-7-16/h4-5,11-12,16-17H,2-3,6-10,13-14H2,1H3,(H,23,24,26)
• InChIKey: BDWXMSKCOZYXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-3-yl}-2-(oxan-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-3-yl}-2-(oxan-4-yl)-3H-pyrimidin-4-one
• 别名: 6-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-3-yl}-2-(tetrahydro-2H-pyran-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.275978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5309854
• LogD (pH = 7.4): 0.23197718
• Log P: 0.9687544
• 摩尔折射率: 108.5736 cm^3
• 极化性: 41.30732 Å^3
• 极化表面积: 76.05 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: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.72
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5