4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(2,4,5-trifluorophenyl)methyl]pyrimidin-2-amine

• ChemBase编号: 827912
• 分子式: C16H14F3N5
• 平均质量: 333.3110696
• 单一同位素质量: 333.12013013
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1c(cc(c(c1)F)F)F
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1cc(F)c(cc1F)F)C
• InChI: InChI=1S/C16H14F3N5/c1-9-11(8-24(2)23-9)15-3-4-20-16(22-15)21-7-10-5-13(18)14(19)6-12(10)17/h3-6,8H,7H2,1-2H3,(H,20,21,22)
• InChIKey: FEOPHPATMBKZPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(2,4,5-trifluorophenyl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(2,4,5-trifluorophenyl)methyl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2,4,5-trifluorobenzyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.406054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9439135
• LogD (pH = 7.4): 2.9461558
• Log P: 2.9461844
• 摩尔折射率: 96.383 cm^3
• 极化性: 31.465418 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: 2.69
• LOG S: -3.93
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4