N-{2-[(1-methyl-1H-1,3-benzodiazol-5-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 665939
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NCCNC(=O)c1cnccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H17N5O2/c1-22-11-21-14-9-12(4-5-15(14)22)16(23)19-7-8-20-17(24)13-3-2-6-18-10-13/h2-6,9-11H,7-8H2,1H3,(H,19,23)(H,20,24)
• InChIKey: AICMYEKGXHSAOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.767574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13739985
• LogD (pH = 7.4): 0.2147676
• Log P: 0.21586123
• 摩尔折射率: 89.7475 cm^3
• 极化性: 34.45337 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.02
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5