2,4-dimethyl-6-[1-(1-methylpiperidin-4-yl)-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyrimidine

• ChemBase编号: 626793
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1ncccc1)c1nc(nc(c1)C)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1cc(C)nc(n1)C)c1ccccn1
• InChI: InChI=1S/C19H23N7/c1-13-12-17(22-14(2)21-13)19-23-18(16-6-4-5-9-20-16)24-26(19)15-7-10-25(3)11-8-15/h4-6,9,12,15H,7-8,10-11H2,1-3H3
• InChIKey: CIEURGWJQRULIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-[1-(1-methylpiperidin-4-yl)-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-[2-(1-methylpiperidin-4-yl)-5-(pyridin-2-yl)-1,2,4-triazol-3-yl]pyrimidine
• 别名: 2,4-dimethyl-6-[1-(1-methylpiperidin-4-yl)-3-pyridin-2-yl-1H-1,2,4-triazol-5-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.91760397
• LogD (pH = 7.4): 0.6615481
• Log P: 2.4416583
• 摩尔折射率: 133.0786 cm^3
• 极化性: 39.436752 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.18
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3