5-benzamido-1-cyclopentyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 710133
• 分子式: C29H28N6O2
• 平均质量: 492.57162
• 单一同位素质量: 492.22737417
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: O=C(c1ccccc1)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1cnc2n1cccc2)C)C1CCCC1
• InChI: InChI=1S/C29H28N6O2/c1-33(18-23-17-30-26-13-7-8-14-34(23)26)29(37)24-15-21(32-28(36)20-9-3-2-4-10-20)16-25-27(24)35(19-31-25)22-11-5-6-12-22/h2-4,7-10,13-17,19,22H,5-6,11-12,18H2,1H3,(H,32,36)
• InChIKey: RIGFAYHETNDSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzamido-1-cyclopentyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-benzamido-3-cyclopentyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1,3-benzodiazole-4-carboxamide
• 别名: 5-(benzoylamino)-1-cyclopentyl-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.611775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9562511
• LogD (pH = 7.4): 3.6320622
• Log P: 3.658537
• 摩尔折射率: 145.0522 cm^3
• 极化性: 54.723648 Å^3
• 极化表面积: 84.53 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: 4.23
• LOG S: -6.09
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 6