methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 691684
• 分子式: C12H18N4S
• 平均质量: 250.36312
• 单一同位素质量: 250.1252176
• SMILES: c1(n(ccn1)C)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1nccn1C)CCc1scnc1C
• InChI: InChI=1S/C12H18N4S/c1-10-11(17-9-14-10)4-6-15(2)8-12-13-5-7-16(12)3/h5,7,9H,4,6,8H2,1-3H3
• InChIKey: AXQWLCLMQOWNFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(1-methylimidazol-2-yl)methyl]amine
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.62872064
• LogD (pH = 7.4): 0.7912616
• Log P: 1.0287517
• 摩尔折射率: 70.8412 cm^3
• 极化性: 26.842714 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: 0.71
• LOG S: -0.62
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5