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

• ChemBase编号: 481121
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: n1(c(nc2c1c(C(=O)N1CCN(c3ncccc3)CC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCN(CC1)c1ccccn1)C)C1CCC1
• InChI: InChI=1S/C25H30N6O3/c1-29-23-19(25(33)31-12-10-30(11-13-31)21-8-3-4-9-26-21)14-18(27-22(32)16-34-2)15-20(23)28-24(29)17-6-5-7-17/h3-4,8-9,14-15,17H,5-7,10-13,16H2,1-2H3,(H,27,32)
• InChIKey: BGLXKNDFZDEDLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3053492
• LogD (pH = 7.4): 2.2632618
• Log P: 2.307216
• 摩尔折射率: 131.1995 cm^3
• 极化性: 49.6925 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: 1.33
• LOG S: -6.26
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5