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

• ChemBase编号: 741915
• 分子式: C12H17N5O4S
• 平均质量: 327.35948
• 单一同位素质量: 327.10012505
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1c2c(onc2C)ncn1)C
• Canonical SMILES: Cc1noc2c1c(NCC1OCCN(C1)S(=O)(=O)C)ncn2
• InChI: InChI=1S/C12H17N5O4S/c1-8-10-11(14-7-15-12(10)21-16-8)13-5-9-6-17(3-4-20-9)22(2,18)19/h7,9H,3-6H2,1-2H3,(H,13,14,15)
• InChIKey: RBEADZDWSJZYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.127235
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4236555
• LogD (pH = 7.4): -1.418989
• Log P: -1.4189291
• 摩尔折射率: 80.1794 cm^3
• 极化性: 30.779558 Å^3
• 极化表面积: 110.45 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: 7
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.6
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 3