N-[(1-methylpyrrolidin-3-yl)methyl]-2-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 862494
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)NCC2CN(CC2)C)c(NCc2ncccc2)cccc1
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1ccccc1NCc1ccccn1
• InChI: InChI=1S/C19H24N4O/c1-23-11-9-15(14-23)12-22-19(24)17-7-2-3-8-18(17)21-13-16-6-4-5-10-20-16/h2-8,10,15,21H,9,11-14H2,1H3,(H,22,24)
• InChIKey: SEZGIRVEGIBKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-2-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-2-[(pyridin-2-ylmethyl)amino]benzamide
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-2-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.347487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3896351
• LogD (pH = 7.4): 0.19014981
• Log P: 1.8430078
• 摩尔折射率: 97.7297 cm^3
• 极化性: 36.684853 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -1.83
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6