2-(3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 700879
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1cc(CN2CC3N(CC2)CCC3)ccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C21H28N4O/c1-2-5-18-13-20(26)23-21(22-18)17-7-3-6-16(12-17)14-24-10-11-25-9-4-8-19(25)15-24/h3,6-7,12-13,19H,2,4-5,8-11,14-15H2,1H3,(H,22,23,26)
• InChIKey: PIFBHUYNBOSBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-6-propyl-3H-pyrimidin-4-one
• 别名: 2-[3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)phenyl]-6-propyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.971506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6349157
• LogD (pH = 7.4): 0.5873936
• Log P: 1.8594472
• 摩尔折射率: 106.7683 cm^3
• 极化性: 40.503387 Å^3
• 极化表面积: 47.94 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.25
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5