5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 615632
• 分子式: C14H21F3N4O
• 平均质量: 318.3379496
• 单一同位素质量: 318.16674597
• SMILES: c1(nc(c(c(n1)C)C)NCC1CN(CCOC1)C)C(F)(F)F
• Canonical SMILES: CN1CCOCC(C1)CNc1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C14H21F3N4O/c1-9-10(2)19-13(14(15,16)17)20-12(9)18-6-11-7-21(3)4-5-22-8-11/h11H,4-8H2,1-3H3,(H,18,19,20)
• InChIKey: VOGIJTKDKRKQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.56639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41283622
• LogD (pH = 7.4): 1.3774121
• Log P: 2.2295306
• 摩尔折射率: 80.1479 cm^3
• 极化性: 28.754944 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.84
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3