(propan-2-yl)(quinolin-4-ylmethyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 472789
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c2c(ncc1)cccc2)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C20H26N4/c1-14(2)24(13-19-15(3)22-23(5)16(19)4)12-17-10-11-21-20-9-7-6-8-18(17)20/h6-11,14H,12-13H2,1-5H3
• InChIKey: XELJQFQBIMQJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (propan-2-yl)(quinolin-4-ylmethyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl(quinolin-4-ylmethyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-(quinolin-4-ylmethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22847886
• LogD (pH = 7.4): 1.8990184
• Log P: 3.328945
• 摩尔折射率: 110.9466 cm^3
• 极化性: 39.433697 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.12
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5