N-[3-(pyridin-2-yl)propyl]-6-{[1-(pyridin-3-yl)ethyl]amino}pyridine-3-carboxamide

• ChemBase编号: 733286
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NC(c2cnccc2)C)cc1
• Canonical SMILES: CC(c1cccnc1)Nc1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C21H23N5O/c1-16(17-6-4-11-22-14-17)26-20-10-9-18(15-25-20)21(27)24-13-5-8-19-7-2-3-12-23-19/h2-4,6-7,9-12,14-16H,5,8,13H2,1H3,(H,24,27)(H,25,26)
• InChIKey: PZJMJZODKNXWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-2-yl)propyl]-6-{[1-(pyridin-3-yl)ethyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[3-(pyridin-2-yl)propyl]-6-{[1-(pyridin-3-yl)ethyl]amino}pyridine-3-carboxamide
• 别名: 6-[(1-pyridin-3-ylethyl)amino]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.62923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7046472
• LogD (pH = 7.4): 1.9312103
• Log P: 1.9344476
• 摩尔折射率: 106.6459 cm^3
• 极化性: 39.996033 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -2.5
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 8