2-(1H-1,3-benzodiazol-1-yl)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 482337
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCc1c(nccc1)N(C)C)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)C(n1cnc2c1cccc2)C)C
• InChI: InChI=1S/C18H21N5O/c1-13(23-12-21-15-8-4-5-9-16(15)23)18(24)20-11-14-7-6-10-19-17(14)22(2)3/h4-10,12-13H,11H2,1-3H3,(H,20,24)
• InChIKey: DOTLVYHSTGXOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.098362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.145219
• LogD (pH = 7.4): 2.1223824
• Log P: 2.1559632
• 摩尔折射率: 94.3604 cm^3
• 极化性: 36.739582 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.04
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5