N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

• ChemBase编号: 543661
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)CN(Cc1cnccc1)C)C
• Canonical SMILES: CN(CC(=O)N(Cc1nc2c([nH]1)cccc2)C)Cc1cccnc1
• InChI: InChI=1S/C18H21N5O/c1-22(11-14-6-5-9-19-10-14)13-18(24)23(2)12-17-20-15-7-3-4-8-16(15)21-17/h3-10H,11-13H2,1-2H3,(H,20,21)
• InChIKey: RXDJTMYXRMDVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• 别名: N~1~-(1H-benzimidazol-2-ylmethyl)-N~1~,N~2~-dimethyl-N~2~-(pyridin-3-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 11.469381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48259535
• LogD (pH = 7.4): 0.812409
• Log P: 0.89926076
• 摩尔折射率: 92.9941 cm^3
• 极化性: 37.133762 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.5
• LOG S: -1.54
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6