N-[(2,3-difluorophenyl)methyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 850302
• 分子式: C16H15F2N5
• 平均质量: 315.3206064
• 单一同位素质量: 315.12955195
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1c(c(F)ccc1)F
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1cccc(c1F)F)C
• InChI: InChI=1S/C16H15F2N5/c1-10-12(9-23(2)22-10)14-6-7-19-16(21-14)20-8-11-4-3-5-13(17)15(11)18/h3-7,9H,8H2,1-2H3,(H,19,20,21)
• InChIKey: RUQPLEVTYBXXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluorophenyl)methyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(2,3-difluorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(2,3-difluorobenzyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.405957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8012116
• LogD (pH = 7.4): 2.803454
• Log P: 2.8034825
• 摩尔折射率: 96.1666 cm^3
• 极化性: 31.727934 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 2.55
• LOG S: -3.68
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4