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

• ChemBase编号: 615760
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(ncc(cn1)CN(Cc1cc(no1)c1cnccc1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c1-24(14-17-9-18(23-27-17)16-3-2-4-20-12-16)13-15-10-21-19(22-11-15)25-5-7-26-8-6-25/h2-4,9-12H,5-8,13-14H2,1H3
• InChIKey: ZVJYRONMJPQNNC-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-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-[2-(4-morpholinyl)-5-pyrimidinyl]-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.20139863
• LogD (pH = 7.4): 1.2193766
• Log P: 1.3838845
• 摩尔折射率: 103.2535 cm^3
• 极化性: 39.687355 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: 0.33
• LOG S: -2.46
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6