N-cyclopentyl-2-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)propanamide

• ChemBase编号: 529488
• 分子式: C16H23F3N4O
• 平均质量: 344.3752296
• 单一同位素质量: 344.18239604
• SMILES: C(c1nc(nc(c1)C)CCNC(C(=O)NC1CCCC1)C)(F)(F)F
• Canonical SMILES: Cc1nc(CCNC(C(=O)NC2CCCC2)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H23F3N4O/c1-10-9-13(16(17,18)19)23-14(21-10)7-8-20-11(2)15(24)22-12-5-3-4-6-12/h9,11-12,20H,3-8H2,1-2H3,(H,22,24)
• InChIKey: VBZCHRHSQDCFKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)propanamide
• IUPAC传统名: N-cyclopentyl-2-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)propanamide
• 别名: N-cyclopentyl-2-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)propanamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.14853263
• LogD (pH = 7.4): 1.6055422
• Log P: 2.4626873
• 摩尔折射率: 84.0842 cm^3
• 极化性: 31.778555 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.569178
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 1.61
• LOG S: -3.08
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2