6-butyl-2-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 733356
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCOCC2)cc1
• Canonical SMILES: CCCCc1nc([nH]c(=O)c1)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C19H25N3O2/c1-2-3-4-17-13-18(23)21-19(20-17)16-7-5-15(6-8-16)14-22-9-11-24-12-10-22/h5-8,13H,2-4,9-12,14H2,1H3,(H,20,21,23)
• InChIKey: FJNMEDZOOWXTOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.074646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2912792
• LogD (pH = 7.4): 2.5601566
• Log P: 2.6817193
• 摩尔折射率: 97.1825 cm^3
• 极化性: 36.705128 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: 2.64
• LOG S: -3.84
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6