2-amino-N-[2-(pyridin-3-yloxy)propyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase编号: 345178
• 分子式: C14H14F3N5O2
• 平均质量: 341.2884696
• 单一同位素质量: 341.10995937
• SMILES: c1(c(C(F)(F)F)nc(nc1)N)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1cnc(nc1C(F)(F)F)N
• InChI: InChI=1S/C14H14F3N5O2/c1-8(24-9-3-2-4-19-6-9)5-20-12(23)10-7-21-13(18)22-11(10)14(15,16)17/h2-4,6-8H,5H2,1H3,(H,20,23)(H2,18,21,22)
• InChIKey: KCEMIXCKXYMVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(pyridin-3-yloxy)propyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[2-(pyridin-3-yloxy)propyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• 别名: 2-amino-N-[2-(pyridin-3-yloxy)propyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.974038
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0127066
• LogD (pH = 7.4): 1.0796202
• Log P: 1.080563
• 摩尔折射率: 79.7596 cm^3
• 极化性: 28.747435 Å^3
• 极化表面积: 103.02 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: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.0
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 6