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

• ChemBase编号: 785808
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCCNc1cnccc1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C17H19N5O2/c23-9-8-22-12-21-15-10-13(3-4-16(15)22)17(24)20-7-6-19-14-2-1-5-18-11-14/h1-5,10-12,19,23H,6-9H2,(H,20,24)
• InChIKey: OXEBYVDDSRFLOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5791235
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.41910708
• LogD (pH = 7.4): -0.082089156
• Log P: -0.07577901
• 摩尔折射率: 92.2585 cm^3
• 极化性: 35.218563 Å^3
• 极化表面积: 92.07 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: 3
• Log P: -0.92
• LOG S: -2.1
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 7