(1H-imidazol-4-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 838661
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: n1c(sc2c1CCCC2)CN(Cc1nc[nH]c1)C
• Canonical SMILES: CN(Cc1nc2c(s1)CCCC2)Cc1c[nH]cn1
• InChI: InChI=1S/C13H18N4S/c1-17(7-10-6-14-9-15-10)8-13-16-11-4-2-3-5-12(11)18-13/h6,9H,2-5,7-8H2,1H3,(H,14,15)
• InChIKey: IEQVZHOBVXNPTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-4-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: (1H-imidazol-4-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: (1H-imidazol-4-ylmethyl)methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 12.908615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95684016
• LogD (pH = 7.4): 1.754128
• Log P: 1.7926863
• 摩尔折射率: 73.1778 cm^3
• 极化性: 28.036816 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.22
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4