N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 668665
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: N1(C(=O)c2cnc(NCCc3n(cnn3)CC)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCCc1nncn1CC
• InChI: InChI=1S/C19H28N6O2/c1-3-24-14-22-23-18(24)8-9-20-17-7-6-16(11-21-17)19(26)25-10-4-5-15(12-25)13-27-2/h6-7,11,14-15H,3-5,8-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: SCBVIFCEFIJFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-{[3-(methoxymethyl)piperidin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.007899585
• LogD (pH = 7.4): 0.118467405
• Log P: 0.12035969
• 摩尔折射率: 107.9302 cm^3
• 极化性: 39.02543 Å^3
• 极化表面积: 85.17 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: 0.17
• LOG S: -3.37
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8