N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 483482
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(C(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)C)ncnc1
• Canonical SMILES: O=C(C(n1cncn1)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H23N7O/c1-15(26-14-20-13-24-26)19(27)23-12-16-6-5-10-22-18(16)25(2)11-8-17-7-3-4-9-21-17/h3-7,9-10,13-15H,8,11-12H2,1-2H3,(H,23,27)
• InChIKey: MPBRZEMGHHAOEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790698
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24756719
• LogD (pH = 7.4): 1.182241
• Log P: 1.2126546
• 摩尔折射率: 115.2636 cm^3
• 极化性: 38.8127 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -1.87
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 8