N-ethyl-5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 457992
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: n1c(noc1C)CN1CCN(C(=O)c2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C15H21N7O2/c1-3-16-15-17-8-12(9-18-15)14(23)22-6-4-21(5-7-22)10-13-19-11(2)24-20-13/h8-9H,3-7,10H2,1-2H3,(H,16,17,18)
• InChIKey: LRLAGFQTDYZNNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.320186
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.18082051
• LogD (pH = 7.4): -0.16630872
• Log P: -0.16612054
• 摩尔折射率: 91.7127 cm^3
• 极化性: 32.75965 Å^3
• 极化表面积: 100.28 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: -1.09
• LOG S: -2.0
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5