7-cyclobutaneamido-N,1-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 790430
• 分子式: C26H28N6O2S
• 平均质量: 488.60452
• 单一同位素质量: 488.19944517
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)N(C(c1nc(cs1)C)C)C)c2)c1ccncc1)C
• Canonical SMILES: O=C(C1CCC1)Nc1cc(cc2c1n(C)c(n2)c1ccncc1)C(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C26H28N6O2S/c1-15-14-35-25(28-15)16(2)31(3)26(34)19-12-20-22(21(13-19)30-24(33)18-6-5-7-18)32(4)23(29-20)17-8-10-27-11-9-17/h8-14,16,18H,5-7H2,1-4H3,(H,30,33)
• InChIKey: ZKEBKTJLPNOZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclobutaneamido-N,1-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-cyclobutaneamido-N,1-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(cyclobutylcarbonyl)amino]-N,1-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(4-pyridinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.245862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1661994
• LogD (pH = 7.4): 3.2063668
• Log P: 3.2069123
• 摩尔折射率: 146.7783 cm^3
• 极化性: 52.935844 Å^3
• 极化表面积: 93.01 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: 2.94
• LOG S: -6.48
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6