2-amino-6-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 681698
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(Cc2c(c(c(cc2)OC)C)OC)CC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C18H25N5O3/c1-12-14(25-2)5-4-13(17(12)26-3)11-22-6-8-23(9-7-22)15-10-16(24)21-18(19)20-15/h4-5,10H,6-9,11H2,1-3H3,(H3,19,20,21,24)
• InChIKey: UXEZDWICAFDQAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]piperazin-1-yl}-3H-pyrimidin-4-one
• 别名: 2-amino-6-[4-(2,4-dimethoxy-3-methylbenzyl)piperazin-1-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.056777
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.21106997
• LogD (pH = 7.4): 1.1660415
• Log P: 1.2986377
• 摩尔折射率: 109.7841 cm^3
• 极化性: 37.758713 Å^3
• 极化表面积: 92.42 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: 2
• Log P: 1.2
• LOG S: -2.85
• 极化表面积: 96.71 Å^2
• 可自由旋转的化学键: 5