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

• ChemBase编号: 851907
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c(CNC(=O)Cn2cncc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(Cn1cncc1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H22N6O/c1-24(11-7-17-6-2-3-8-21-17)19-16(5-4-9-22-19)13-23-18(26)14-25-12-10-20-15-25/h2-6,8-10,12,15H,7,11,13-14H2,1H3,(H,23,26)
• InChIKey: ODCRLRHFJMMCKX-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]acetamide
• IUPAC传统名: 2-(imidazol-1-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• 别名: 2-(1H-imidazol-1-yl)-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.777812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48095894
• LogD (pH = 7.4): 0.9179608
• Log P: 1.007756
• 摩尔折射率: 100.5437 cm^3
• 极化性: 37.85091 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.64
• LOG S: -1.0
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8