6-butyl-2-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 630596
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2C[C@@H](O[C@@H](C2)C)C)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H29N3O2/c1-4-5-6-19-11-20(25)23-21(22-19)18-9-7-17(8-10-18)14-24-12-15(2)26-16(3)13-24/h7-11,15-16H,4-6,12-14H2,1-3H3,(H,22,23,25)/t15-,16+
• InChIKey: CEEFODRSVHYFEV-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-2-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-butyl-2-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-butyl-2-(4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.082679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5508934
• LogD (pH = 7.4): 3.1686924
• Log P: 3.3713887
• 摩尔折射率: 106.0201 cm^3
• 极化性: 40.390884 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.93
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6