6-butyl-2-(4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 724326
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2Cc3n(ccc3)CC2)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCn2c(C1)ccc2
• InChI: InChI=1S/C22H26N4O/c1-2-3-5-19-14-21(27)24-22(23-19)18-9-7-17(8-10-18)15-25-12-13-26-11-4-6-20(26)16-25/h4,6-11,14H,2-3,5,12-13,15-16H2,1H3,(H,23,24,27)
• InChIKey: KTAYWIJDHSUWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-2-(4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-butyl-2-(4-{1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-butyl-2-[4-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.081676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7539618
• LogD (pH = 7.4): 3.3532035
• Log P: 3.5426517
• 摩尔折射率: 110.2846 cm^3
• 极化性: 41.39946 Å^3
• 极化表面积: 49.63 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.95
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6