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

• ChemBase编号: 523158
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c12c(c(nc(n1)C)NC(c1nc(c(s1)C)C)CC)c(no2)C
• Canonical SMILES: CCC(c1sc(c(n1)C)C)Nc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C15H19N5OS/c1-6-11(15-16-7(2)9(4)22-15)19-13-12-8(3)20-21-14(12)18-10(5)17-13/h11H,6H2,1-5H3,(H,17,18,19)
• InChIKey: AIFGVLAGZRQTCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.543499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2184222
• LogD (pH = 7.4): 3.2190735
• Log P: 3.2190819
• 摩尔折射率: 87.9815 cm^3
• 极化性: 32.496128 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 2.85
• LOG S: -4.77
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4