5-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-2-(methoxymethyl)pyrimidine

• ChemBase编号: 783339
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(onc1CC1CCN(Cc2cnc(nc2)COC)CC1)C1CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C18H25N5O2/c1-24-12-17-19-9-14(10-20-17)11-23-6-4-13(5-7-23)8-16-21-18(25-22-16)15-2-3-15/h9-10,13,15H,2-8,11-12H2,1H3
• InChIKey: DUNVAIOHDAWFFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-2-(methoxymethyl)pyrimidine
• IUPAC传统名: 5-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-2-(methoxymethyl)pyrimidine
• 别名: 5-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-2-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.20098399
• LogD (pH = 7.4): 1.4909666
• Log P: 1.9272712
• 摩尔折射率: 95.7945 cm^3
• 极化性: 35.96324 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.38
• LOG S: -1.68
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7