6-(methoxymethyl)-2-(3-{[3-oxo-2-(propan-2-yl)piperazin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 859111
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1([nH]c(=O)cc(n1)COC)c1cc(CN2C(C(=O)NCC2)C(C)C)ccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCNC(=O)C1C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)18-20(26)21-7-8-24(18)11-14-5-4-6-15(9-14)19-22-16(12-27-3)10-17(25)23-19/h4-6,9-10,13,18H,7-8,11-12H2,1-3H3,(H,21,26)(H,22,23,25)
• InChIKey: BXJIKBMDRSRACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-2-(3-{[3-oxo-2-(propan-2-yl)piperazin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{3-[(2-isopropyl-3-oxopiperazin-1-yl)methyl]phenyl}-6-(methoxymethyl)-3H-pyrimidin-4-one
• 别名: 2-{3-[(2-isopropyl-3-oxopiperazin-1-yl)methyl]phenyl}-6-(methoxymethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.056717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.058400225
• LogD (pH = 7.4): 1.1577256
• Log P: 1.2642277
• 摩尔折射率: 105.0009 cm^3
• 极化性: 39.763386 Å^3
• 极化表面积: 83.03 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: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.12
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6