N-[(2,6-difluoro-3-methylphenyl)methyl]-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 674707
• 分子式: C19H21F2N5
• 平均质量: 357.4003464
• 单一同位素质量: 357.17650214
• SMILES: c1(c(nn(c1)CCC)C)c1nc(NCc2c(c(ccc2F)C)F)ncc1
• Canonical SMILES: CCCn1cc(c(n1)C)c1ccnc(n1)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C19H21F2N5/c1-4-9-26-11-15(13(3)25-26)17-7-8-22-19(24-17)23-10-14-16(20)6-5-12(2)18(14)21/h5-8,11H,4,9-10H2,1-3H3,(H,22,23,24)
• InChIKey: WNNPESXETYTQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(2,6-difluoro-3-methylbenzyl)-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.300597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.193999
• LogD (pH = 7.4): 4.196206
• Log P: 4.196234
• 摩尔折射率: 110.4804 cm^3
• 极化性: 37.16224 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.37
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 11