2-methyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 339555
• 分子式: C12H14N6OS
• 平均质量: 290.34416
• 单一同位素质量: 290.0949801
• SMILES: c12nc(oc1ncnc2NCc1c(nns1)C(C)C)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)NCc1snnc1C(C)C
• InChI: InChI=1S/C12H14N6OS/c1-6(2)9-8(20-18-17-9)4-13-11-10-12(15-5-14-11)19-7(3)16-10/h5-6H,4H2,1-3H3,(H,13,14,15)
• InChIKey: XLEDVHHISNPKGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.660978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7744073
• LogD (pH = 7.4): 1.7746568
• Log P: 1.77466
• 摩尔折射率: 76.7756 cm^3
• 极化性: 28.174292 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.94
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4