N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-ethyl-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 737292
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nc(cc(n1)CC)NCC1(ON=C(C1)C)C)N1CCOCC1
• Canonical SMILES: CCc1cc(NCC2(C)ON=C(C2)C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H25N5O2/c1-4-13-9-14(17-11-16(3)10-12(2)20-23-16)19-15(18-13)21-5-7-22-8-6-21/h9H,4-8,10-11H2,1-3H3,(H,17,18,19)
• InChIKey: MTEDWBOZKLDTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-ethyl-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-6-ethyl-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)methyl]-6-ethyl-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.067266
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4280576
• LogD (pH = 7.4): 1.7567798
• Log P: 2.1180875
• 摩尔折射率: 90.8756 cm^3
• 极化性: 33.51627 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.83
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5