N-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine

• ChemBase编号: 665591
• 分子式: C10H13F3N4O
• 平均质量: 262.2316296
• 单一同位素质量: 262.10414572
• SMILES: c1(nc(ccn1)NC)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CNc1ccnc(n1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C10H13F3N4O/c1-14-8-2-3-15-9(16-8)17-4-5-18-7(6-17)10(11,12)13/h2-3,7H,4-6H2,1H3,(H,14,15,16)
• InChIKey: QWMOWQASFYFWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
• 别名: N-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4940657
• LogD (pH = 7.4): 1.5560265
• Log P: 1.7001638
• 摩尔折射率: 61.799 cm^3
• 极化性: 21.345942 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.26
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3