5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 522164
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(onc1COC)c1cnc(N(Cc2ncccc2C)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(Cc1ncccc1C)C
• InChI: InChI=1S/C17H19N5O2/c1-12-5-4-8-18-14(12)10-22(2)16-7-6-13(9-19-16)17-20-15(11-23-3)21-24-17/h4-9H,10-11H2,1-3H3
• InChIKey: QHPSHPWVMFGKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7374635
• LogD (pH = 7.4): 2.8715377
• Log P: 2.8734128
• 摩尔折射率: 102.4134 cm^3
• 极化性: 34.47822 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.15
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5