N-[3-(1H-imidazol-1-yl)propyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 746567
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)N(Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C20H23N5O/c1-16-11-19(12-17(2)23-16)20(26)25(14-18-5-3-6-21-13-18)9-4-8-24-10-7-22-15-24/h3,5-7,10-13,15H,4,8-9,14H2,1-2H3
• InChIKey: BHMQSOSYYIXSTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11314037
• LogD (pH = 7.4): 0.71933544
• Log P: 0.7899935
• 摩尔折射率: 101.2175 cm^3
• 极化性: 38.25853 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -0.86
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7