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

• ChemBase编号: 676038
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: n1c(noc1C)CN1CCN(C(=O)c2cnc(nc2)c2cnccc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C18H19N7O2/c1-13-22-16(23-27-13)12-24-5-7-25(8-6-24)18(26)15-10-20-17(21-11-15)14-3-2-4-19-9-14/h2-4,9-11H,5-8,12H2,1H3
• InChIKey: NHUOUVLBONRGRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.44853458
• LogD (pH = 7.4): 0.4698182
• Log P: 0.47009343
• 摩尔折射率: 110.0785 cm^3
• 极化性: 37.26401 Å^3
• 极化表面积: 101.14 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: 8
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.67
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 4