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

• ChemBase编号: 471989
• 分子式: C12H18N4S
• 平均质量: 250.36312
• 单一同位素质量: 250.1252176
• SMILES: n1(c(ncc1)CCCN(Cc1ncsc1)C)C
• Canonical SMILES: CN(Cc1ncsc1)CCCc1nccn1C
• InChI: InChI=1S/C12H18N4S/c1-15(8-11-9-17-10-14-11)6-3-4-12-13-5-7-16(12)2/h5,7,9-10H,3-4,6,8H2,1-2H3
• InChIKey: WXKYGKZSHDSACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl](1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: methyl[3-(1-methylimidazol-2-yl)propyl](1,3-thiazol-4-ylmethyl)amine
• 别名: N-methyl-3-(1-methyl-1H-imidazol-2-yl)-N-(1,3-thiazol-4-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): -1.7853496
• LogD (pH = 7.4): 0.58516866
• Log P: 1.0834268
• 摩尔折射率: 70.5324 cm^3
• 极化性: 26.928288 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: 0.38
• LOG S: -0.34
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6