5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-N-propylpyrimidin-2-amine

• ChemBase编号: 700460
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(onc(c1)C)CN(Cc1cnc(nc1)NCCC)C
• Canonical SMILES: CCCNc1ncc(cn1)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C14H21N5O/c1-4-5-15-14-16-7-12(8-17-14)9-19(3)10-13-6-11(2)18-20-13/h6-8H,4-5,9-10H2,1-3H3,(H,15,16,17)
• InChIKey: RXLGTEJOFSNKHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-N-propylpyrimidin-2-amine
• 别名: 5-({methyl[(3-methylisoxazol-5-yl)methyl]amino}methyl)-N-propylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.871957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09293612
• LogD (pH = 7.4): 1.0777739
• Log P: 1.1624166
• 摩尔折射率: 81.201 cm^3
• 极化性: 29.592419 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.25
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 7