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

• ChemBase编号: 686627
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12c(onc2C)ncnc1NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C17H20N6O2/c1-12-15-16(20-11-21-17(15)25-22-12)19-10-14(13-4-2-3-5-18-13)23-6-8-24-9-7-23/h2-5,11,14H,6-10H2,1H3,(H,19,20,21)
• InChIKey: KWIZDFDIWXJQTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.475456
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.37532693
• LogD (pH = 7.4): 0.59591824
• Log P: 0.59959954
• 摩尔折射率: 94.3158 cm^3
• 极化性: 35.537876 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.14
• LOG S: 0.11
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5