2-[(propan-2-yl)amino]-N-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 698068
• 分子式: C15H15F3N4O
• 平均质量: 324.3010096
• 单一同位素质量: 324.11979578
• SMILES: c1(c(cc(cc1F)CNC(=O)c1cnc(nc1)NC(C)C)F)F
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCc1cc(F)c(c(c1)F)F)C
• InChI: InChI=1S/C15H15F3N4O/c1-8(2)22-15-20-6-10(7-21-15)14(23)19-5-9-3-11(16)13(18)12(17)4-9/h3-4,6-8H,5H2,1-2H3,(H,19,23)(H,20,21,22)
• InChIKey: OCOCJDUQMRFWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(propan-2-yl)amino]-N-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-(3,4,5-trifluorobenzyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.621234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2014947
• LogD (pH = 7.4): 2.2015765
• Log P: 2.201578
• 摩尔折射率: 81.2664 cm^3
• 极化性: 28.6984 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.14
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5