N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 763526
• 分子式: C14H16F3N3
• 平均质量: 283.2921496
• 单一同位素质量: 283.12963219
• SMILES: C(c1nc(ncc1)NCC[C@H]1[C@H]2C=C[C@H](C2)C1)(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)(F)F
• InChI: InChI=1S/C14H16F3N3/c15-14(16,17)12-4-6-19-13(20-12)18-5-3-11-8-9-1-2-10(11)7-9/h1-2,4,6,9-11H,3,5,7-8H2,(H,18,19,20)/t9-,10+,11-/m1/s1
• InChIKey: JALFRVZXMBXBOK-OUAUKWLOSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.454538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.248933
• LogD (pH = 7.4): 3.2497087
• Log P: 3.2497187
• 摩尔折射率: 72.6974 cm^3
• 极化性: 25.655169 Å^3
• 极化表面积: 37.81 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: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.95
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 5