N,N-dimethyl-5-[1-(quinolin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]pyridin-2-amine

• ChemBase编号: 605317
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n1nc(cn1Cc1cc2c(nc1)cccc2)c1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1nnn(c1)Cc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C19H18N6/c1-24(2)19-8-7-16(11-21-19)18-13-25(23-22-18)12-14-9-15-5-3-4-6-17(15)20-10-14/h3-11,13H,12H2,1-2H3
• InChIKey: MVGNATNYIGNTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[1-(quinolin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[1-(quinolin-3-ylmethyl)-1,2,3-triazol-4-yl]pyridin-2-amine
• 别名: N,N-dimethyl-5-[1-(quinolin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1307514
• LogD (pH = 7.4): 3.4153688
• Log P: 3.4202623
• 摩尔折射率: 109.2017 cm^3
• 极化性: 39.167587 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.66
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4