4-[(2-phenylpropyl)amino]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 419728
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(c1cc(NCC(c2ccccc2)C)ccn1)NCc1cnccc1
• Canonical SMILES: CC(c1ccccc1)CNc1ccnc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H22N4O/c1-16(18-7-3-2-4-8-18)13-24-19-9-11-23-20(12-19)21(26)25-15-17-6-5-10-22-14-17/h2-12,14,16H,13,15H2,1H3,(H,23,24)(H,25,26)
• InChIKey: UPMHUOQGUHKXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-phenylpropyl)amino]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-[(2-phenylpropyl)amino]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-[(2-phenylpropyl)amino]-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.507056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4208064
• LogD (pH = 7.4): 2.5712962
• Log P: 2.573426
• 摩尔折射率: 103.9929 cm^3
• 极化性: 38.98357 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.43
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7