methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 581288
• 分子式: C11H15N3S2
• 平均质量: 253.3869
• 单一同位素质量: 253.0707395
• SMILES: c1(c(nns1)C)CN(Cc1c(ccs1)C)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1sccc1C
• InChI: InChI=1S/C11H15N3S2/c1-8-4-5-15-10(8)6-14(3)7-11-9(2)12-13-16-11/h4-5H,6-7H2,1-3H3
• InChIKey: WBJOQMCTCDNCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl]amine
• 别名: N-methyl-1-(4-methyl-1,2,3-thiadiazol-5-yl)-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.05789
• LogD (pH = 7.4): 2.6346533
• Log P: 2.9179657
• 摩尔折射率: 69.818 cm^3
• 极化性: 26.084805 Å^3
• 极化表面积: 29.02 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: 0
• Log P: 1.97
• LOG S: -1.72
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4