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

• ChemBase编号: 535418
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(ncc(s1)CN(C1CC1)Cc1n(ccn1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H22N4OS/c1-22-10-9-20-18(22)13-23(14-7-8-14)12-15-11-21-19(25-15)16-5-3-4-6-17(16)24-2/h3-6,9-11,14H,7-8,12-13H2,1-2H3
• InChIKey: VGQWKPOCBAZDSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9941131
• LogD (pH = 7.4): 2.8971515
• Log P: 2.9413838
• 摩尔折射率: 110.1603 cm^3
• 极化性: 39.07273 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.39
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7