N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 468027
• 分子式: C13H18F3N3O2
• 平均质量: 305.2961296
• 单一同位素质量: 305.13511149
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N(CC1OCCOC1)C
• Canonical SMILES: CN(c1nccc(n1)CCC(F)(F)F)CC1COCCO1
• InChI: InChI=1S/C13H18F3N3O2/c1-19(8-11-9-20-6-7-21-11)12-17-5-3-10(18-12)2-4-13(14,15)16/h3,5,11H,2,4,6-9H2,1H3
• InChIKey: IQYAKCSHQXWPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0870547
• LogD (pH = 7.4): 2.0973597
• Log P: 2.0974927
• 摩尔折射率: 71.4878 cm^3
• 极化性: 26.274149 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.97
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5