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

• ChemBase编号: 622854
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(nnn(c1)CCNc1nccc(c1)C)c1c2c(ncc1)cccc2
• Canonical SMILES: Cc1ccnc(c1)NCCn1nnc(c1)c1ccnc2c1cccc2
• InChI: InChI=1S/C19H18N6/c1-14-6-8-21-19(12-14)22-10-11-25-13-18(23-24-25)16-7-9-20-17-5-3-2-4-15(16)17/h2-9,12-13H,10-11H2,1H3,(H,21,22)
• InChIKey: JHXPKTDBNFIINI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.018553
• LogD (pH = 7.4): 3.0833762
• Log P: 3.375666
• 摩尔折射率: 109.4845 cm^3
• 极化性: 39.098064 Å^3
• 极化表面积: 68.52 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: 2.66
• LOG S: -3.88
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5