6-(aminomethyl)-2-[(2,6-dichlorophenyl)methyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 643233
• 分子式: C12H11Cl2N3O
• 平均质量: 284.14124
• 单一同位素质量: 283.02791735
• SMILES: c1([nH]c(=O)cc(n1)CN)Cc1c(Cl)cccc1Cl
• Canonical SMILES: NCc1cc(=O)[nH]c(n1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C12H11Cl2N3O/c13-9-2-1-3-10(14)8(9)5-11-16-7(6-15)4-12(18)17-11/h1-4H,5-6,15H2,(H,16,17,18)
• InChIKey: ZORHGVGYPPIUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-[(2,6-dichlorophenyl)methyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(aminomethyl)-2-[(2,6-dichlorophenyl)methyl]-3H-pyrimidin-4-one
• 别名: 6-(aminomethyl)-2-(2,6-dichlorobenzyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.988435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1774122
• LogD (pH = 7.4): 0.35535863
• Log P: 1.0737807
• 摩尔折射率: 72.7015 cm^3
• 极化性: 27.655191 Å^3
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.26
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 3