6-methyl-N4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 380826
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1c(nc(cc1NCc1cc(no1)C(C)C)C)N
• Canonical SMILES: Cc1cc(NCc2onc(c2)C(C)C)nc(n1)N
• InChI: InChI=1S/C12H17N5O/c1-7(2)10-5-9(18-17-10)6-14-11-4-8(3)15-12(13)16-11/h4-5,7H,6H2,1-3H3,(H3,13,14,15,16)
• InChIKey: WBZUZFFOOBCWIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(3-isopropyl-5-isoxazolyl)methyl]-6-methyl-2,4-pyrimidinediamine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.982054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37162507
• LogD (pH = 7.4): 0.72832835
• Log P: 1.4821132
• 摩尔折射率: 72.1925 cm^3
• 极化性: 25.465763 Å^3
• 极化表面积: 89.86 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.38
• 极化表面积: 89.86 Å^2