3,6-dimethyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 578884
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12c(c(nc(n1)C)NC(c1nc3c([nH]1)ccc(c3)C)CC)c(no2)C
• Canonical SMILES: CCC(c1[nH]c2c(n1)cc(cc2)C)Nc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C18H20N6O/c1-5-12(16-22-13-7-6-9(2)8-14(13)23-16)21-17-15-10(3)24-25-18(15)20-11(4)19-17/h6-8,12H,5H2,1-4H3,(H,22,23)(H,19,20,21)
• InChIKey: JMFSSHZIJGKASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-[1-(5-methyl-1H-benzimidazol-2-yl)propyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.66688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3434343
• LogD (pH = 7.4): 3.5828447
• Log P: 3.5870662
• 摩尔折射率: 97.077 cm^3
• 极化性: 37.244144 Å^3
• 极化表面积: 92.52 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: 2
• Log P: 2.79
• LOG S: -5.75
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 4