methyl 6-methyl-2-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-1-yl)pyrimidine-4-carboxylate

• ChemBase编号: 687755
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(nc(C(=O)OC)cc(n1)C)N1CCN(Cc2cc(no2)C(C)C)CC1
• Canonical SMILES: COC(=O)c1cc(C)nc(n1)N1CCN(CC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C18H25N5O3/c1-12(2)15-10-14(26-21-15)11-22-5-7-23(8-6-22)18-19-13(3)9-16(20-18)17(24)25-4/h9-10,12H,5-8,11H2,1-4H3
• InChIKey: SFGQZUWXBQSOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-methyl-2-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-1-yl)pyrimidine-4-carboxylate
• IUPAC传统名: methyl 2-{4-[(3-isopropyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}-6-methylpyrimidine-4-carboxylate
• 别名: methyl 2-{4-[(3-isopropylisoxazol-5-yl)methyl]piperazin-1-yl}-6-methylpyrimidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4352269
• LogD (pH = 7.4): 2.3466454
• Log P: 2.3882942
• 摩尔折射率: 99.1168 cm^3
• 极化性: 36.943676 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.59
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6