5,6-dimethyl-2-(4-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 837378
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN2CCN(CC3OCCC3)CC2)cc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1C)c1ccc(cc1)CN1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C22H30N4O2/c1-16-17(2)23-21(24-22(16)27)19-7-5-18(6-8-19)14-25-9-11-26(12-10-25)15-20-4-3-13-28-20/h5-8,20H,3-4,9-15H2,1-2H3,(H,23,24,27)
• InChIKey: XJUMLRUBGZNSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-(4-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-(4-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 5,6-dimethyl-2-(4-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.091386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.509354
• LogD (pH = 7.4): 1.2566397
• Log P: 1.8414314
• 摩尔折射率: 113.0439 cm^3
• 极化性: 43.02907 Å^3
• 极化表面积: 57.17 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.03
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5