N-{[3-(difluoromethoxy)phenyl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 375989
• 分子式: C17H14F2N4O
• 平均质量: 328.3160664
• 单一同位素质量: 328.11356753
• SMILES: n1c(nccc1c1cnccc1)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)CNc1nccc(n1)c1cccnc1)F
• InChI: InChI=1S/C17H14F2N4O/c18-16(19)24-14-5-1-3-12(9-14)10-22-17-21-8-6-15(23-17)13-4-2-7-20-11-13/h1-9,11,16H,10H2,(H,21,22,23)
• InChIKey: LQGQFANLJXPKCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(difluoromethoxy)phenyl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[3-(difluoromethoxy)phenyl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[3-(difluoromethoxy)benzyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.555893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.483931
• LogD (pH = 7.4): 3.509922
• Log P: 3.510263
• 摩尔折射率: 86.5541 cm^3
• 极化性: 33.077618 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 2.55
• LOG S: -4.03
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6