3,6-dimethyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 500641
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(c(nc(n1)C)NCc1ccc(N3CC(CCC3)C)cc1)c(no2)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C20H25N5O/c1-13-5-4-10-25(12-13)17-8-6-16(7-9-17)11-21-19-18-14(2)24-26-20(18)23-15(3)22-19/h6-9,13H,4-5,10-12H2,1-3H3,(H,21,22,23)
• InChIKey: RHYLSKASKAGFRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-[4-(3-methylpiperidin-1-yl)benzyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.429127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6250741
• LogD (pH = 7.4): 3.9491189
• Log P: 3.9553018
• 摩尔折射率: 105.8226 cm^3
• 极化性: 38.94162 Å^3
• 极化表面积: 67.08 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.83
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4