N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 785492
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: C(c1nc(ncc1)NCC1CCN(Cc2oc(cc2)C)CC1)(F)(F)F
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O/c1-12-2-3-14(25-12)11-24-8-5-13(6-9-24)10-22-16-21-7-4-15(23-16)17(18,19)20/h2-4,7,13H,5-6,8-11H2,1H3,(H,21,22,23)
• InChIKey: ATROGHDODYQNSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.327176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.061990127
• LogD (pH = 7.4): 1.6547518
• Log P: 2.9366863
• 摩尔折射率: 90.8861 cm^3
• 极化性: 32.705482 Å^3
• 极化表面积: 54.19 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: 2.71
• LOG S: -4.19
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6