2-methoxy-N-[1-methyl-7-(4-propylpiperazine-1-carbonyl)-2-(pyridin-4-yl)-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase编号: 394796
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: n1(c(nc2c1c(C(=O)N1CCN(CC1)CCC)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1cc(NC(=O)COC)cc2c1n(C)c(n2)c1ccncc1
• InChI: InChI=1S/C24H30N6O3/c1-4-9-29-10-12-30(13-11-29)24(32)19-14-18(26-21(31)16-33-3)15-20-22(19)28(2)23(27-20)17-5-7-25-8-6-17/h5-8,14-15H,4,9-13,16H2,1-3H3,(H,26,31)
• InChIKey: MGEAQZVQZLAGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-methyl-7-(4-propylpiperazine-1-carbonyl)-2-(pyridin-4-yl)-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[1-methyl-7-(4-propylpiperazine-1-carbonyl)-2-(pyridin-4-yl)-1,3-benzodiazol-5-yl]acetamide
• 别名: 2-methoxy-N-[1-methyl-7-[(4-propyl-1-piperazinyl)carbonyl]-2-(4-pyridinyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.373073
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6475611
• LogD (pH = 7.4): 1.0233343
• Log P: 1.378309
• 摩尔折射率: 138.3208 cm^3
• 极化性: 49.713223 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.36
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4