N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 674119
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(c(CNC(=O)c2cc3nc[nH]c3cc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc2c(c1)nc[nH]2)CCc1ccccn1
• InChI: InChI=1S/C22H22N6O/c1-28(12-9-18-6-2-3-10-23-18)21-17(5-4-11-24-21)14-25-22(29)16-7-8-19-20(13-16)27-15-26-19/h2-8,10-11,13,15H,9,12,14H2,1H3,(H,25,29)(H,26,27)
• InChIKey: XRHAHPQNXVSPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.757376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3059877
• LogD (pH = 7.4): 2.3365633
• Log P: 2.3684077
• 摩尔折射率: 112.7743 cm^3
• 极化性: 43.301304 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.35
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7