N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 626191
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(c(NCc2ncccc2)ccc1)C)C(=O)NCCCn1cncc1
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)NCCCn1cncc1
• InChI: InChI=1S/C20H23N5O/c1-16-18(20(26)23-10-5-12-25-13-11-21-15-25)7-4-8-19(16)24-14-17-6-2-3-9-22-17/h2-4,6-9,11,13,15,24H,5,10,12,14H2,1H3,(H,23,26)
• InChIKey: PJWAYCJFUURYTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.445752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0402558
• LogD (pH = 7.4): 1.5200524
• Log P: 1.588921
• 摩尔折射率: 104.0075 cm^3
• 极化性: 38.531242 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.36
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8