[1-({methyl[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)cyclopropyl]methanol

• ChemBase编号: 785626
• 分子式: C13H18F3N3O
• 平均质量: 289.2967296
• 单一同位素质量: 289.14019687
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C13H18F3N3O/c1-19(8-12(9-20)5-6-12)11-17-7-3-10(18-11)2-4-13(14,15)16/h3,7,20H,2,4-6,8-9H2,1H3
• InChIKey: RYIWIFPIQXEPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({methyl[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)cyclopropyl]methanol
• IUPAC传统名: [1-({methyl[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)cyclopropyl]methanol
• 别名: [1-({methyl[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)cyclopropyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.170066
• LogD (pH = 7.4): 2.1808689
• Log P: 2.1810086
• 摩尔折射率: 69.8144 cm^3
• 极化性: 25.434286 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.87
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6