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

• ChemBase编号: 323861
• 分子式: C14H21F3N4O
• 平均质量: 318.3379496
• 单一同位素质量: 318.16674597
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)[C@@H](CC(C)C)N)(F)(F)F
• Canonical SMILES: CC(C[C@H](C(=O)NCCc1nc(C)cc(n1)C(F)(F)F)N)C
• InChI: InChI=1S/C14H21F3N4O/c1-8(2)6-10(18)13(22)19-5-4-12-20-9(3)7-11(21-12)14(15,16)17/h7-8,10H,4-6,18H2,1-3H3,(H,19,22)/t10-/m1/s1
• InChIKey: FAFPCQOZIBDTMJ-SNVBAGLBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.562024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73395145
• LogD (pH = 7.4): 0.9477887
• Log P: 2.015903
• 摩尔折射率: 76.57 cm^3
• 极化性: 28.919048 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.75
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6