N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 545220
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)C(C)C)Cc1snnc1C
• InChI: InChI=1S/C14H18N6S/c1-9(2)11-7-14(20-13(16-11)5-6-15-20)19(4)8-12-10(3)17-18-21-12/h5-7,9H,8H2,1-4H3
• InChIKey: XAJRPUQTCYRNIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8021743
• LogD (pH = 7.4): 2.8022196
• Log P: 2.80222
• 摩尔折射率: 94.5346 cm^3
• 极化性: 30.960484 Å^3
• 极化表面积: 59.21 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: 0
• Log P: 3.19
• LOG S: -4.13
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4