N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}cyclopropanamine

• ChemBase编号: 314723
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: c1(ncc(s1)CN(C1CC1)Cc1n(ccn1)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H22N4S/c1-14-5-3-4-6-17(14)19-21-11-16(24-19)12-23(15-7-8-15)13-18-20-9-10-22(18)2/h3-6,9-11,15H,7-8,12-13H2,1-2H3
• InChIKey: ITXFHHTWHWBXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}cyclopropanamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6252613
• LogD (pH = 7.4): 3.564153
• Log P: 3.6124766
• 摩尔折射率: 108.7383 cm^3
• 极化性: 38.3209 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: 2.58
• LOG S: -2.87
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6