methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 688240
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: c12c(cnn1cc(cn2)CN(Cc1c(nns1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1snnc1C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C18H18N6S/c1-13-17(25-22-21-13)12-23(2)10-14-8-19-18-16(9-20-24(18)11-14)15-6-4-3-5-7-15/h3-9,11H,10,12H2,1-2H3
• InChIKey: CIYBTBSEBFZIGX-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-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-methyl-1-(4-methyl-1,2,3-thiadiazol-5-yl)-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9696883
• LogD (pH = 7.4): 2.7866175
• Log P: 2.818615
• 摩尔折射率: 110.7387 cm^3
• 极化性: 38.662632 Å^3
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.43
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 5