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

• ChemBase编号: 602997
• 分子式: C15H17Cl2N5O2
• 平均质量: 370.23378
• 单一同位素质量: 369.07593017
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(Cc2c(c(ccc2Cl)O)Cl)CC1
• Canonical SMILES: Nc1[nH]c(=O)cc(n1)N1CCN(CC1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C15H17Cl2N5O2/c16-10-1-2-11(23)14(17)9(10)8-21-3-5-22(6-4-21)12-7-13(24)20-15(18)19-12/h1-2,7,23H,3-6,8H2,(H3,18,19,20,24)
• InChIKey: VQCSXHRKVKJOPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): 1.6613377
• LogD (pH = 7.4): 1.680101
• Log P: 1.8563763
• 摩尔折射率: 103.407 cm^3
• 极化性: 35.410458 Å^3
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.372872
• 质子受体: 6

Provided by Chembridge

• 质子供体: 3
• Log P: 1.81
• LOG S: -2.87
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4