3-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}(2-phenylethyl)amino)propanamide

• ChemBase编号: 828499
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c12nc(oc1ncnc2N(CCC(=O)N)CCc1ccccc1)C
• Canonical SMILES: NC(=O)CCN(c1ncnc2c1nc(o2)C)CCc1ccccc1
• InChI: InChI=1S/C17H19N5O2/c1-12-21-15-16(19-11-20-17(15)24-12)22(10-8-14(18)23)9-7-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H2,18,23)
• InChIKey: SGEYMHLNQVZZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}(2-phenylethyl)amino)propanamide
• IUPAC传统名: 3-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}(2-phenylethyl)amino)propanamide
• 别名: 3-[(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)(2-phenylethyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 15.840563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5103655
• LogD (pH = 7.4): 1.5105684
• Log P: 1.510571
• 摩尔折射率: 90.4966 cm^3
• 极化性: 34.230392 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.02
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7