N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 839432
• 分子式: C15H16F3N5O
• 平均质量: 339.3156496
• 单一同位素质量: 339.13069482
• SMILES: C(c1cnc(NCc2cc(N3CCOCC3)ncn2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)NCc1ncnc(c1)N1CCOCC1)(F)F
• InChI: InChI=1S/C15H16F3N5O/c16-15(17,18)11-1-2-13(19-8-11)20-9-12-7-14(22-10-21-12)23-3-5-24-6-4-23/h1-2,7-8,10H,3-6,9H2,(H,19,20)
• InChIKey: QDQICPVSCVISAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-(trifluoromethyl)pyridin-2-amine
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-5-(trifluoromethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.864002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8175972
• LogD (pH = 7.4): 2.062826
• Log P: 2.0670931
• 摩尔折射率: 84.9534 cm^3
• 极化性: 29.878262 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.88
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4