2-(1H-imidazol-1-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]propanamide

• ChemBase编号: 381308
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(CNC(=O)C(n2cncc2)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C(n1cncc1)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H24N6O/c1-16(26-13-11-21-15-26)20(27)24-14-17-6-5-10-23-19(17)25(2)12-8-18-7-3-4-9-22-18/h3-7,9-11,13,15-16H,8,12,14H2,1-2H3,(H,24,27)
• InChIKey: WJNLLLYPMPWSKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]propanamide
• IUPAC传统名: 2-(imidazol-1-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]propanamide
• 别名: 2-(1H-imidazol-1-yl)-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.782383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09143026
• LogD (pH = 7.4): 1.4898628
• Log P: 1.5765202
• 摩尔折射率: 105.0376 cm^3
• 极化性: 39.6911 Å^3
• 极化表面积: 75.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.39
• 极化表面积: 75.94 Å^2