N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-methyl-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 411023
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: n1c(cc(nc1C)C(C)C)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C14H22N4O/c1-5-11-6-12(19-18-11)8-15-14-7-13(9(2)3)16-10(4)17-14/h7,9,12H,5-6,8H2,1-4H3,(H,15,16,17)
• InChIKey: XAEBIHHLNLWTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-methyl-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-isopropyl-2-methylpyrimidin-4-amine
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-6-isopropyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.149822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0531976
• LogD (pH = 7.4): 3.246676
• Log P: 3.337989
• 摩尔折射率: 76.6141 cm^3
• 极化性: 28.627575 Å^3
• 极化表面积: 59.4 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: 1
• Log P: 3.04
• LOG S: -3.71
• 极化表面积: 59.4 Å^2
• 可自由旋转的化学键: 5