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

• ChemBase编号: 652228
• 分子式: C14H12F5N3
• 平均质量: 317.257196
• 单一同位素质量: 317.0951385
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCc1c(c(F)ccc1)F
• Canonical SMILES: Fc1cccc(c1F)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H12F5N3/c15-11-3-1-2-9(12(11)16)8-21-13-20-7-5-10(22-13)4-6-14(17,18)19/h1-3,5,7H,4,6,8H2,(H,20,21,22)
• InChIKey: HFFBHNLBMHEWHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.644854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.663593
• LogD (pH = 7.4): 3.6776307
• Log P: 3.6778128
• 摩尔折射率: 72.5102 cm^3
• 极化性: 25.456427 Å^3
• 极化表面积: 37.81 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: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.11
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 5