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

• ChemBase编号: 662247
• 分子式: C9H13N5S
• 平均质量: 223.29802
• 单一同位素质量: 223.08916644
• SMILES: c1(c(nns1)C)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1[nH]ccn1
• InChI: InChI=1S/C9H13N5S/c1-7-8(15-13-12-7)5-14(2)6-9-10-3-4-11-9/h3-4H,5-6H2,1-2H3,(H,10,11)
• InChIKey: VLTFVEGQLULLCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• 别名: (1H-imidazol-2-ylmethyl)methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 12.618461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24302918
• LogD (pH = 7.4): 0.4182427
• Log P: 0.44635934
• 摩尔折射率: 60.1687 cm^3
• 极化性: 22.505068 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -0.87
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4