(1R,3R)-N1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine

• ChemBase编号: 464521
• 分子式: C12H17F3N4
• 平均质量: 274.2853896
• 单一同位素质量: 274.14053122
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C12H17F3N4/c13-12(14,15)5-3-9-4-6-17-11(18-9)19-10-2-1-8(16)7-10/h4,6,8,10H,1-3,5,7,16H2,(H,17,18,19)/t8-,10-/m1/s1
• InChIKey: QPSHPBPVYHXPQW-PSASIEDQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R)-N1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine
• IUPAC传统名: (1R,3R)-N1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine
• 别名: (1R*,3R*)-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 15.32202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5787469
• LogD (pH = 7.4): -1.0492586
• Log P: 1.4562434
• 摩尔折射率: 67.1614 cm^3
• 极化性: 24.446095 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.09
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4