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

• ChemBase编号: 440621
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1c(onc1CN1CCC(c2cc(N3CCCC3)ncn2)CC1)C(C)(C)C
• Canonical SMILES: CC(c1onc(n1)CN1CCC(CC1)c1ncnc(c1)N1CCCC1)(C)C
• InChI: InChI=1S/C20H30N6O/c1-20(2,3)19-23-17(24-27-19)13-25-10-6-15(7-11-25)16-12-18(22-14-21-16)26-8-4-5-9-26/h12,14-15H,4-11,13H2,1-3H3
• InChIKey: ZPBFVLJPPXZUJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-{1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-{1-[(5-tert-butyl-1,2,4-oxadiazol-3-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): 3.1095777
• LogD (pH = 7.4): 3.7705586
• Log P: 3.7884476
• 摩尔折射率: 108.2057 cm^3
• 极化性: 40.07561 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: 1.78
• LOG S: -2.41
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5