N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 693861
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)c1nnn(c1)CCN1CCCCC1
• InChI: InChI=1S/C17H25N7O/c1-13-10-14(2)20-16(19-13)11-18-17(25)15-12-24(22-21-15)9-8-23-6-4-3-5-7-23/h10,12H,3-9,11H2,1-2H3,(H,18,25)
• InChIKey: OHRAEGAJMMTRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.460555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.302108
• LogD (pH = 7.4): -0.533711
• Log P: 0.67632264
• 摩尔折射率: 107.0532 cm^3
• 极化性: 35.912254 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.57
• LOG S: -3.7
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6