N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 560116
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c12nc(oc1ncnc2NCC1CN(C(=O)C2CC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)CNc1ncnc2c1nc(o2)C)C1CC1
• InChI: InChI=1S/C16H21N5O2/c1-10-20-13-14(18-9-19-15(13)23-10)17-7-11-3-2-6-21(8-11)16(22)12-4-5-12/h9,11-12H,2-8H2,1H3,(H,17,18,19)
• InChIKey: NSVYUTTVUJDSTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-{[1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.368887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4894997
• LogD (pH = 7.4): 0.48976824
• Log P: 0.48977166
• 摩尔折射率: 86.1287 cm^3
• 极化性: 32.488167 Å^3
• 极化表面积: 84.15 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: 0.18
• LOG S: -2.96
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4