N-methyl-6-(1-methylpiperidin-4-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 581254
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(noc1CN(c1cc(ncn1)C1CCN(CC1)C)C)c1ccncc1
• Canonical SMILES: CN1CCC(CC1)c1ncnc(c1)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H23N7O/c1-25-9-5-14(6-10-25)16-11-17(22-13-21-16)26(2)12-18-23-19(24-27-18)15-3-7-20-8-4-15/h3-4,7-8,11,13-14H,5-6,9-10,12H2,1-2H3
• InChIKey: KIARLPJEQVFBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(1-methylpiperidin-4-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: N-methyl-6-(1-methylpiperidin-4-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• 别名: N-methyl-6-(1-methylpiperidin-4-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.739525
• LogD (pH = 7.4): 1.0536813
• Log P: 2.247401
• 摩尔折射率: 115.5921 cm^3
• 极化性: 39.214314 Å^3
• 极化表面积: 84.07 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: 7
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.76
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5