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

• ChemBase编号: 355319
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(c2c(nc(n1)C)onc2C)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N(Cc1csc(n1)C(C)C)C)C
• InChI: InChI=1S/C15H19N5OS/c1-8(2)15-18-11(7-22-15)6-20(5)13-12-9(3)19-21-14(12)17-10(4)16-13/h7-8H,6H2,1-5H3
• InChIKey: VYJZUJVHPVVMAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3586857
• LogD (pH = 7.4): 3.3593876
• Log P: 3.3593965
• 摩尔折射率: 87.3435 cm^3
• 极化性: 32.57383 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.92
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4