2-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 847757
• 分子式: C17H16F3N5O
• 平均质量: 363.3370496
• 单一同位素质量: 363.13069482
• SMILES: n1c(cc(=O)[nH]c1c1cc(CN(Cc2[nH]ncc2)C)ccc1)C(F)(F)F
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N5O/c1-25(10-13-5-6-21-24-13)9-11-3-2-4-12(7-11)16-22-14(17(18,19)20)8-15(26)23-16/h2-8H,9-10H2,1H3,(H,21,24)(H,22,23,26)
• InChIKey: PUVIRZUNEVDUKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[methyl(2H-pyrazol-3-ylmethyl)amino]methyl}phenyl)-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-6-(trifluoromethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.300107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24759947
• LogD (pH = 7.4): 1.7379551
• Log P: 1.7947693
• 摩尔折射率: 93.261 cm^3
• 极化性: 33.21289 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.15
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5