5-{[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}pyrimidin-2-amine

• ChemBase编号: 321446
• 分子式: C18H18F3N5O
• 平均质量: 377.3636296
• 单一同位素质量: 377.14634488
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(Cc1cnc(nc1)N)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)Cc1cnc(nc1)N
• InChI: InChI=1S/C18H18F3N5O/c1-11-15(10-26(2)9-12-7-23-17(22)24-8-12)25-16(27-11)13-4-3-5-14(6-13)18(19,20)21/h3-8H,9-10H2,1-2H3,(H2,22,23,24)
• InChIKey: VDKNHRKRRARKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}pyrimidin-2-amine
• 别名: 5-{[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6076027
• LogD (pH = 7.4): 2.633939
• Log P: 2.6910088
• 摩尔折射率: 106.9362 cm^3
• 极化性: 35.391552 Å^3
• 极化表面积: 81.07 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: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.56
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5