N2,N2,6-trimethyl-N4-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 836122
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(nc(cc(n1)C)NCc1noc(c1)C(C)C)N(C)C
• Canonical SMILES: Cc1cc(NCc2noc(c2)C(C)C)nc(n1)N(C)C
• InChI: InChI=1S/C14H21N5O/c1-9(2)12-7-11(18-20-12)8-15-13-6-10(3)16-14(17-13)19(4)5/h6-7,9H,8H2,1-5H3,(H,15,16,17)
• InChIKey: ZFRYQKWRAPUROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,6-trimethyl-N4-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N2,N2,6-trimethylpyrimidine-2,4-diamine
• 别名: N~4~-[(5-isopropylisoxazol-3-yl)methyl]-N~2~,N~2~,6-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.148195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51339686
• LogD (pH = 7.4): 1.7697436
• Log P: 2.2927182
• 摩尔折射率: 81.8734 cm^3
• 极化性: 29.136955 Å^3
• 极化表面积: 67.08 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: 2.53
• LOG S: -3.37
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5