4-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 649229
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nnc(o1)CC)CN1CCC(c2cc(N3CCCC3)ncn2)CC1
• Canonical SMILES: CCc1nnc(o1)CN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H26N6O/c1-2-17-21-22-18(25-17)12-23-9-5-14(6-10-23)15-11-16(20-13-19-15)24-7-3-4-8-24/h11,13-14H,2-10,12H2,1H3
• InChIKey: BSKKSJAMCWKYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.03303349
• LogD (pH = 7.4): 1.2726988
• Log P: 1.3787102
• 摩尔折射率: 99.256 cm^3
• 极化性: 36.40072 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.61
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5