[amino(4-tert-butylphenyl)methylidene]amino 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase编号: 95715
• 分子式: C17H16ClF3N4O2
• 平均质量: 400.7827496
• 单一同位素质量: 400.09138811
• SMILES: n1c(ncc(c1C(F)(F)F)C(=O)O/N=C(/c1ccc(cc1)C(C)(C)C)\N)Cl
• Canonical SMILES: Clc1ncc(c(n1)C(F)(F)F)C(=O)O/N=C(/c1ccc(cc1)C(C)(C)C)\N
• InChI: InChI=1S/C17H16ClF3N4O2/c1-16(2,3)10-6-4-9(5-7-10)13(22)25-27-14(26)11-8-23-15(18)24-12(11)17(19,20)21/h4-8H,1-3H3,(H2,22,25)
• InChIKey: NEEFVULJSLJHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(4-tert-butylphenyl)methylidene]amino 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC传统名: [amino(4-tert-butylphenyl)methylidene]amino 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• 别名: O1-{[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbonyl}-4-(tert-butyl)benzene-1-carbohydroximamide

登记号

• MDL号: MFCD00113618
• PubChem SID: 162082364
• PubChem CID: 9582285

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8643074
• LogD (pH = 7.4): 4.8811755
• Log P: 4.881395
• 摩尔折射率: 95.3327 cm^3
• 极化性: 34.95552 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true