methyl[3-(1-methyl-1H-imidazol-2-yl)propyl](quinolin-2-ylmethyl)amine

• ChemBase编号: 707435
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: n1(c(ncc1)CCCN(Cc1nc2c(cc1)cccc2)C)C
• Canonical SMILES: CN(Cc1ccc2c(n1)cccc2)CCCc1nccn1C
• InChI: InChI=1S/C18H22N4/c1-21(12-5-8-18-19-11-13-22(18)2)14-16-10-9-15-6-3-4-7-17(15)20-16/h3-4,6-7,9-11,13H,5,8,12,14H2,1-2H3
• InChIKey: XRYISHAWFXMRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl](quinolin-2-ylmethyl)amine
• IUPAC传统名: methyl[3-(1-methylimidazol-2-yl)propyl](quinolin-2-ylmethyl)amine
• 别名: N-methyl-3-(1-methyl-1H-imidazol-2-yl)-N-(quinolin-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9005414
• LogD (pH = 7.4): 1.4768106
• Log P: 2.5822887
• 摩尔折射率: 89.2453 cm^3
• 极化性: 35.835842 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.06
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6