N-(1H-1,3-benzodiazol-2-yl)-2-{[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}acetamide

• ChemBase编号: 719000
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CNC(c1ncccc1C)C1CC1
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CNC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C19H21N5O/c1-12-5-4-10-20-17(12)18(13-8-9-13)21-11-16(25)24-19-22-14-6-2-3-7-15(14)23-19/h2-7,10,13,18,21H,8-9,11H2,1H3,(H2,22,23,24,25)
• InChIKey: KSEUEPCGLURWFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-yl)-2-{[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-yl)-2-{[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}acetamide
• 别名: N-1H-benzimidazol-2-yl-2-{[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 9.559916
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9198485
• LogD (pH = 7.4): 2.4893706
• Log P: 2.7841425
• 摩尔折射率: 96.1011 cm^3
• 极化性: 38.162216 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 2.43
• LOG S: -2.42
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6