3,6-dimethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 723690
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(c(nc(n1)C)NCC(N1CCCCC1)c1cnccc1)c(no2)C
• Canonical SMILES: Cc1nc(NCC(c2cccnc2)N2CCCCC2)c2c(n1)onc2C
• InChI: InChI=1S/C19H24N6O/c1-13-17-18(22-14(2)23-19(17)26-24-13)21-12-16(15-7-6-8-20-11-15)25-9-4-3-5-10-25/h6-8,11,16H,3-5,9-10,12H2,1-2H3,(H,21,22,23)
• InChIKey: DYRQAPZZNAIXPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.80608
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48767865
• LogD (pH = 7.4): 1.30407
• Log P: 2.1998076
• 摩尔折射率: 102.4548 cm^3
• 极化性: 38.431034 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.94
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5