{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl})amine

• ChemBase编号: 669048
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: c1(nc2n(c1CNCC[C@H]1[C@H]3C=C[C@H](C3)C1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCC[C@@H]1C[C@H]2C[C@@H]1C=C2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H34N4O/c1-18-9-13-29-22(17-26-10-8-21-16-19-6-7-20(21)15-19)24(27-23(29)14-18)25(30)28-11-4-2-3-5-12-28/h6-7,9,13-14,19-21,26H,2-5,8,10-12,15-17H2,1H3/t19-,20+,21-/m1/s1
• InChIKey: CPXKRHXNAAXSIZ-QHAWAJNXSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl})amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl})amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4914414
• LogD (pH = 7.4): 1.9858513
• Log P: 3.5148184
• 摩尔折射率: 123.5795 cm^3
• 极化性: 46.45684 Å^3
• 极化表面积: 49.64 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: 4.08
• LOG S: -5.53
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6