2,5-dimethyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 488320
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12c(nc(nc2NCCc2c3c(n[nH]2)CCCC3)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCCc2[nH]nc3c2CCCC3)c2c(n1)oc(n2)C
• InChI: InChI=1S/C16H20N6O/c1-9-18-15(14-16(19-9)23-10(2)20-14)17-8-7-13-11-5-3-4-6-12(11)21-22-13/h3-8H2,1-2H3,(H,21,22)(H,17,18,19)
• InChIKey: JYMDOOXWWSOUAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.020498
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0610986
• LogD (pH = 7.4): 2.0631132
• Log P: 2.063139
• 摩尔折射率: 89.0137 cm^3
• 极化性: 32.554226 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: 2.12
• LOG S: -3.29
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 4