1-[4-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 605390
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C17H23ClN4O2/c1-13-15(22-10-14(18)4-5-16(22)19-13)11-20-6-3-7-21(9-8-20)17(23)12-24-2/h4-5,10H,3,6-9,11-12H2,1-2H3
• InChIKey: UWHSHJWJRZBQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[4-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,4-diazepan-1-yl]-2-methoxyethanone
• 别名: 6-chloro-3-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-2-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1238406
• LogD (pH = 7.4): 0.2211136
• Log P: 0.31621426
• 摩尔折射率: 95.393 cm^3
• 极化性: 36.22455 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.06
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4