2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-4-(pyridin-2-yl)pyrimidine

• ChemBase编号: 602404
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(nc(c2ncccc2)ccn1)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H19N7O/c1-13-20-16(22-25-13)12-23-8-10-24(11-9-23)17-19-7-5-15(21-17)14-4-2-3-6-18-14/h2-7H,8-12H2,1H3
• InChIKey: HVEDABSPNABZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-4-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-4-(pyridin-2-yl)pyrimidine
• 别名: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}-4-(2-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9672374
• LogD (pH = 7.4): 2.0768645
• Log P: 2.078454
• 摩尔折射率: 94.5624 cm^3
• 极化性: 36.206635 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 4