2-(ethylamino)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 831153
• 分子式: C14H14F3N5O
• 平均质量: 325.2890696
• 单一同位素质量: 325.11504475
• SMILES: N(C(=O)c1cnc(nc1)NCC)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C14H14F3N5O/c1-2-19-13-20-7-10(8-21-13)12(23)22-11(14(15,16)17)9-4-3-5-18-6-9/h3-8,11H,2H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: IHVVEEVHPPAAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.60816
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0929468
• LogD (pH = 7.4): 1.1532477
• Log P: 1.1540879
• 摩尔折射率: 79.1618 cm^3
• 极化性: 27.989054 Å^3
• 极化表面积: 79.8 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: 1.25
• LOG S: -1.34
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6