N,N-dimethyl-5-{[3-(2-methylpropyl)morpholin-4-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 727529
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(ncc(CN2C(CC(C)C)COCC2)cn1)N(C)C
• Canonical SMILES: CC(CC1COCCN1Cc1cnc(nc1)N(C)C)C
• InChI: InChI=1S/C15H26N4O/c1-12(2)7-14-11-20-6-5-19(14)10-13-8-16-15(17-9-13)18(3)4/h8-9,12,14H,5-7,10-11H2,1-4H3
• InChIKey: PUEGRIDOPKHTJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[3-(2-methylpropyl)morpholin-4-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[3-(2-methylpropyl)morpholin-4-yl]methyl}pyrimidin-2-amine
• 别名: 5-[(3-isobutylmorpholin-4-yl)methyl]-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89058274
• LogD (pH = 7.4): 2.1283083
• Log P: 2.230147
• 摩尔折射率: 82.8065 cm^3
• 极化性: 31.420052 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -1.87
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5