3,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 738304
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c1(nc(cs1)CNc1c2c(nc(n1)C)onc2C)N1CCOCC1
• Canonical SMILES: Cc1nc(NCc2csc(n2)N2CCOCC2)c2c(n1)onc2C
• InChI: InChI=1S/C15H18N6O2S/c1-9-12-13(17-10(2)18-14(12)23-20-9)16-7-11-8-24-15(19-11)21-3-5-22-6-4-21/h8H,3-7H2,1-2H3,(H,16,17,18)
• InChIKey: RMOCQEADNBZJPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.483991
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9170855
• LogD (pH = 7.4): 1.9175947
• Log P: 1.9176012
• 摩尔折射率: 92.443 cm^3
• 极化性: 33.81826 Å^3
• 极化表面积: 89.2 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: -0.46
• LOG S: -3.73
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 4