methyl({[1-(propan-2-yl)-1H-imidazol-5-yl]methyl})(quinolin-4-ylmethyl)amine

• ChemBase编号: 735082
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(n(cnc1)C(C)C)CN(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: CN(Cc1cncn1C(C)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H22N4/c1-14(2)22-13-19-10-16(22)12-21(3)11-15-8-9-20-18-7-5-4-6-17(15)18/h4-10,13-14H,11-12H2,1-3H3
• InChIKey: SEPMEWVKYZJSME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(propan-2-yl)-1H-imidazol-5-yl]methyl})(quinolin-4-ylmethyl)amine
• IUPAC传统名: [(3-isopropylimidazol-4-yl)methyl](methyl)(quinolin-4-ylmethyl)amine
• 别名: 1-(1-isopropyl-1H-imidazol-5-yl)-N-methyl-N-(quinolin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52793723
• LogD (pH = 7.4): 2.0315537
• Log P: 2.5953605
• 摩尔折射率: 90.031 cm^3
• 极化性: 35.91329 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: 2.16
• LOG S: -2.18
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5