N-{7-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-2-cyclobutyl-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase编号: 507354
• 分子式: C25H29ClN6O3
• 平均质量: 496.98916
• 单一同位素质量: 496.1989665
• SMILES: n1(c(nc2c1c(C(=O)N1CCN(c3ncc(cc3)Cl)CC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCN(CC1)c1ccc(cn1)Cl)C)C1CCC1
• InChI: InChI=1S/C25H29ClN6O3/c1-30-23-19(25(34)32-10-8-31(9-11-32)21-7-6-17(26)14-27-21)12-18(28-22(33)15-35-2)13-20(23)29-24(30)16-4-3-5-16/h6-7,12-14,16H,3-5,8-11,15H2,1-2H3,(H,28,33)
• InChIKey: IHHLWELBKUMXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{7-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-2-cyclobutyl-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC传统名: N-{7-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-2-cyclobutyl-1-methyl-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• 别名: N-(7-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]carbonyl}-2-cyclobutyl-1-methyl-1H-benzimidazol-5-yl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.373802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.744218
• LogD (pH = 7.4): 2.9088206
• Log P: 2.9112606
• 摩尔折射率: 136.0043 cm^3
• 极化性: 51.584324 Å^3
• 极化表面积: 92.59 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: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -6.98
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5