6-butyl-2-(3-{[2-(2-hydroxyethyl)morpholin-4-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 382184
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1cc(CN2CC(OCC2)CCO)ccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCOC(C1)CCO
• InChI: InChI=1S/C21H29N3O3/c1-2-3-7-18-13-20(26)23-21(22-18)17-6-4-5-16(12-17)14-24-9-11-27-19(15-24)8-10-25/h4-6,12-13,19,25H,2-3,7-11,14-15H2,1H3,(H,22,23,26)
• InChIKey: OVERUSUZQXQTJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.072502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.898217
• LogD (pH = 7.4): 2.026312
• Log P: 2.111344
• 摩尔折射率: 108.0104 cm^3
• 极化性: 41.008118 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.8
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8