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

• ChemBase编号: 817273
• 分子式: C13H14F3N5
• 平均质量: 297.2789696
• 单一同位素质量: 297.12013013
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N(Cc1ncncc1)C
• Canonical SMILES: CN(c1nccc(n1)CCC(F)(F)F)Cc1ccncn1
• InChI: InChI=1S/C13H14F3N5/c1-21(8-11-3-6-17-9-19-11)12-18-7-4-10(20-12)2-5-13(14,15)16/h3-4,6-7,9H,2,5,8H2,1H3
• InChIKey: MOQDVGKPGYSIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-methyl-N-(pyrimidin-4-ylmethyl)-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): 2.1760252
• LogD (pH = 7.4): 2.1855137
• Log P: 2.1856363
• 摩尔折射率: 72.4543 cm^3
• 极化性: 25.962528 Å^3
• 极化表面积: 54.8 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: 1.33
• LOG S: -2.5
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5