N-{2-[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-methylpyridin-2-amine

• ChemBase编号: 452902
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1nn(cc1C1CC(OCC1)(C)C)CCNc1ncccc1C
• Canonical SMILES: Cc1cccnc1NCCn1nnc(c1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H25N5O/c1-13-5-4-7-18-16(13)19-8-9-22-12-15(20-21-22)14-6-10-23-17(2,3)11-14/h4-5,7,12,14H,6,8-11H2,1-3H3,(H,18,19)
• InChIKey: FVTJATSORJICCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-methylpyridin-2-amine
• IUPAC传统名: N-{2-[4-(2,2-dimethyloxan-4-yl)-1,2,3-triazol-1-yl]ethyl}-3-methylpyridin-2-amine
• 别名: N-{2-[4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1830851
• LogD (pH = 7.4): 2.2651322
• Log P: 2.4344633
• 摩尔折射率: 103.1982 cm^3
• 极化性: 34.244175 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.35
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5