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

• ChemBase编号: 761428
• 分子式: C13H22N6S
• 平均质量: 294.41898
• 单一同位素质量: 294.16266573
• SMILES: c1(nc(sc1C)C)C(N(CCCn1nnnc1C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(CCCn1nnnc1C)C)C
• InChI: InChI=1S/C13H22N6S/c1-9(13-10(2)20-12(4)14-13)18(5)7-6-8-19-11(3)15-16-17-19/h9H,6-8H2,1-5H3
• InChIKey: MUEQBPQLMZYOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]amine
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(5-methyl-1H-tetrazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0198838
• LogD (pH = 7.4): 0.73119545
• Log P: 1.3568083
• 摩尔折射率: 94.1495 cm^3
• 极化性: 30.568043 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.29
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6