2-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine-3-carbonyl)pyridine

• ChemBase编号: 520804
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c2c(onc2C)ncn1)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ncnc2c1c(C)no2)c1ccccn1
• InChI: InChI=1S/C17H17N5O2/c1-11-14-16(19-10-20-17(14)24-21-11)22-8-4-5-12(9-22)15(23)13-6-2-3-7-18-13/h2-3,6-7,10,12H,4-5,8-9H2,1H3
• InChIKey: OGZQGXUVUOXQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 2-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine-3-carbonyl)pyridine
• 别名: [1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl](pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.154395
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7821738
• LogD (pH = 7.4): 1.78588
• Log P: 1.7859274
• 摩尔折射率: 89.2943 cm^3
• 极化性: 33.382744 Å^3
• 极化表面积: 85.01 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: 0
• Log P: 1.01
• LOG S: -3.56
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3