methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 663998
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(cc(o1)CN(Cc1cnc(nc1)N1CCOCC1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccn1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c1-24(14-16-10-18(23-27-16)17-4-2-3-5-20-17)13-15-11-21-19(22-12-15)25-6-8-26-9-7-25/h2-5,10-12H,6-9,13-14H2,1H3
• InChIKey: OUPWFSKVDMJGLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-(2-morpholin-4-ylpyrimidin-5-yl)-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.22282693
• LogD (pH = 7.4): 1.6127179
• Log P: 1.7697349
• 摩尔折射率: 102.8815 cm^3
• 极化性: 39.693592 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: 0.27
• LOG S: -2.4
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6