6-(aminomethyl)-N-[(3-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-amine

• ChemBase编号: 671952
• 分子式: C12H11ClF2N4
• 平均质量: 284.6923464
• 单一同位素质量: 284.06403049
• SMILES: c1(c(c(ccc1F)Cl)F)CNc1ncnc(c1)CN
• Canonical SMILES: NCc1ncnc(c1)NCc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C12H11ClF2N4/c13-9-1-2-10(14)8(12(9)15)5-17-11-3-7(4-16)18-6-19-11/h1-3,6H,4-5,16H2,(H,17,18,19)
• InChIKey: NMLUBNNSGVCDMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-[(3-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-[(3-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-(3-chloro-2,6-difluorobenzyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.239784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7337698
• LogD (pH = 7.4): 0.8847743
• Log P: 1.9381331
• 摩尔折射率: 71.031 cm^3
• 极化性: 25.824585 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -0.9
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4