3-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 403489
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: C(=O)(N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-16(2)20-15-27(22(28)19-6-4-11-25-21(19)24-3)13-5-12-26(20)14-17-7-9-18(23)10-8-17/h4,6-11,16,20H,5,12-15H2,1-3H3,(H,24,25)
• InChIKey: KNKFFLRUDVLJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-N-methylpyridin-2-amine
• IUPAC传统名: 3-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-N-methylpyridin-2-amine
• 别名: 3-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.86178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2397816
• LogD (pH = 7.4): 3.1448233
• Log P: 3.849126
• 摩尔折射率: 112.4391 cm^3
• 极化性: 41.86044 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.36
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5