2-methyl-6-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol

• ChemBase编号: 371228
• 分子式: C14H16F3N5O
• 平均质量: 327.3049496
• 单一同位素质量: 327.13069482
• SMILES: n1c(cc(nc1C)CCNc1nc(ccn1)CCC(F)(F)F)O
• Canonical SMILES: Oc1cc(CCNc2nccc(n2)CCC(F)(F)F)nc(n1)C
• InChI: InChI=1S/C14H16F3N5O/c1-9-20-11(8-12(23)21-9)4-7-19-13-18-6-3-10(22-13)2-5-14(15,16)17/h3,6,8H,2,4-5,7H2,1H3,(H,18,19,22)(H,20,21,23)
• InChIKey: IBDLUBBUIDOEMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol
• 别名: 2-methyl-6-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.700272
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5378141
• LogD (pH = 7.4): 2.553321
• Log P: 2.5535245
• 摩尔折射率: 79.8377 cm^3
• 极化性: 28.326883 Å^3
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.91
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 6