2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide

• ChemBase编号: 366742
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(nnnc1C)CC(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: O=C(Cn1nnnc1C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C18H22N8O/c1-14-22-23-24-26(14)13-17(27)21-12-15-6-5-10-20-18(15)25(2)11-8-16-7-3-4-9-19-16/h3-7,9-10H,8,11-13H2,1-2H3,(H,21,27)
• InChIKey: FCXJTGNPQBITAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-(5-methyl-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.587242
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.55981654
• LogD (pH = 7.4): 0.37466943
• Log P: 0.4050806
• 摩尔折射率: 114.6095 cm^3
• 极化性: 37.891968 Å^3
• 极化表面积: 101.72 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: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -1.62
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 8