4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(2,3,6-trifluorophenyl)methyl]pyrimidin-2-amine

• ChemBase编号: 619409
• 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(NCc2c(c(ccc2F)F)F)ncc1
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)NCc1c(F)ccc(c1F)F
• InChI: InChI=1S/C16H14F3N5/c1-9-11(8-24(2)23-9)14-5-6-20-16(22-14)21-7-10-12(17)3-4-13(18)15(10)19/h3-6,8H,7H2,1-2H3,(H,20,21,22)
• InChIKey: WGUFJJKGIVJINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(2,3,6-trifluorophenyl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(2,3,6-trifluorophenyl)methyl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2,3,6-trifluorobenzyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.296974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.943918
• LogD (pH = 7.4): 2.9461558
• Log P: 2.9461844
• 摩尔折射率: 96.383 cm^3
• 极化性: 31.465273 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