1-[2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 628982
• 分子式: C14H19F3N4O2
• 平均质量: 332.3214696
• 单一同位素质量: 332.14601053
• SMILES: N1(C(=O)C)CC(OCC1)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CC(=O)N1CCOC(C1)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H19F3N4O2/c1-10(22)21-6-7-23-12(9-21)8-19-13-18-5-3-11(20-13)2-4-14(15,16)17/h3,5,12H,2,4,6-9H2,1H3,(H,18,19,20)
• InChIKey: CARVOKTXHZISQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)morpholin-4-yl]ethanone
• 别名: N-[(4-acetylmorpholin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.718581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7397764
• LogD (pH = 7.4): 0.75454944
• Log P: 0.7547413
• 摩尔折射率: 78.4998 cm^3
• 极化性: 28.656794 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 0.9
• LOG S: -2.39
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5