N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 450342
• 分子式: C13H19F3N4O3S
• 平均质量: 368.3751696
• 单一同位素质量: 368.11299615
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: FC(CCc1ccnc(n1)NCC1OCCN(C1)S(=O)(=O)C)(F)F
• InChI: InChI=1S/C13H19F3N4O3S/c1-24(21,22)20-6-7-23-11(9-20)8-18-12-17-5-3-10(19-12)2-4-13(14,15)16/h3,5,11H,2,4,6-9H2,1H3,(H,17,18,19)
• InChIKey: ZYBVIEGRTWFTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.717211
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2348154
• LogD (pH = 7.4): 0.24958828
• Log P: 0.24978012
• 摩尔折射率: 82.1008 cm^3
• 极化性: 31.03248 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 0.51
• LOG S: -2.32
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5