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

• ChemBase编号: 322719
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(noc1COC)CN1CCC(c2cc(N3CCCC3)ncn2)CC1
• Canonical SMILES: COCc1onc(n1)CN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H26N6O2/c1-25-12-18-21-16(22-26-18)11-23-8-4-14(5-9-23)15-10-17(20-13-19-15)24-6-2-3-7-24/h10,13-14H,2-9,11-12H2,1H3
• InChIKey: SEGNDXNNJCJYAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1635993
• LogD (pH = 7.4): 1.7682556
• Log P: 1.7833321
• 摩尔折射率: 100.9567 cm^3
• 极化性: 37.19192 Å^3
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.14
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6