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

• ChemBase编号: 497209
• 分子式: C13H19N5O3S
• 平均质量: 325.38666
• 单一同位素质量: 325.12086049
• SMILES: S(=O)(=O)(N1CC(CNc2c3c(onc3C)ncn2)CCC1)C
• Canonical SMILES: Cc1noc2c1c(NCC1CCCN(C1)S(=O)(=O)C)ncn2
• InChI: InChI=1S/C13H19N5O3S/c1-9-11-12(15-8-16-13(11)21-17-9)14-6-10-4-3-5-18(7-10)22(2,19)20/h8,10H,3-7H2,1-2H3,(H,14,15,16)
• InChIKey: QMSHBJDIYORKDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.493498
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75475806
• LogD (pH = 7.4): -0.7499384
• Log P: -0.7498766
• 摩尔折射率: 83.5859 cm^3
• 极化性: 31.858276 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.77
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 3