{[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 498383
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(cc(o1)CN(Cc1cnc(nc1)COC)C)c1ncccc1
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C17H19N5O2/c1-22(10-13-8-19-17(12-23-2)20-9-13)11-14-7-16(21-24-14)15-5-3-4-6-18-15/h3-9H,10-12H2,1-2H3
• InChIKey: PYRXYGXEMGNCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-[2-(methoxymethyl)pyrimidin-5-yl]-N-methyl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.13899736
• LogD (pH = 7.4): 1.408274
• Log P: 1.5192229
• 摩尔折射率: 90.5102 cm^3
• 极化性: 35.59524 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: -0.46
• LOG S: -1.48
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7