N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 622159
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)C(c1cccnc1)N1CCCC1)Cc1nccn1C
• InChI: InChI=1S/C19H27N5O/c1-3-10-24(15-17-21-9-13-22(17)2)19(25)18(23-11-4-5-12-23)16-7-6-8-20-14-16/h6-9,13-14,18H,3-5,10-12,15H2,1-2H3
• InChIKey: ATLBSEMFEQIAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-propyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0735939
• LogD (pH = 7.4): 0.9695019
• Log P: 1.2152927
• 摩尔折射率: 98.494 cm^3
• 极化性: 38.012814 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.27
• LOG S: -1.47
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7