N-[(3,4-dimethoxyphenyl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 769936
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNc2nccc(n2)CCC(F)(F)F)ccc1OC
• InChI: InChI=1S/C16H18F3N3O2/c1-23-13-4-3-11(9-14(13)24-2)10-21-15-20-8-6-12(22-15)5-7-16(17,18)19/h3-4,6,8-9H,5,7,10H2,1-2H3,(H,20,21,22)
• InChIKey: HGLMDYCJAQSNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-(3,4-dimethoxybenzyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.762332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0628128
• LogD (pH = 7.4): 3.0768838
• Log P: 3.0770664
• 摩尔折射率: 85.0038 cm^3
• 极化性: 30.90455 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.05
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 7