N-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-(thian-4-yl)piperidin-4-amine

• ChemBase编号: 588597
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c12c(c(nc(n1)C)NC1CCN(CC1)C1CCSCC1)c(no2)C
• Canonical SMILES: Cc1nc(NC2CCN(CC2)C2CCSCC2)c2c(n1)onc2C
• InChI: InChI=1S/C17H25N5OS/c1-11-15-16(18-12(2)19-17(15)23-21-11)20-13-3-7-22(8-4-13)14-5-9-24-10-6-14/h13-14H,3-10H2,1-2H3,(H,18,19,20)
• InChIKey: TVDFBGFTYSDEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-(thian-4-yl)piperidin-4-amine
• IUPAC传统名: N-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-(thian-4-yl)piperidin-4-amine
• 别名: 3,6-dimethyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.088709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7999195
• LogD (pH = 7.4): -0.4327969
• Log P: 1.6952604
• 摩尔折射率: 100.072 cm^3
• 极化性: 37.600082 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.52
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3