(1s,4s)-N1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclohexane-1,4-diamine

• ChemBase编号: 407179
• 分子式: C13H19F3N4
• 平均质量: 288.3119696
• 单一同位素质量: 288.15618129
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H19F3N4/c14-13(15,16)7-5-11-6-8-18-12(20-11)19-10-3-1-9(17)2-4-10/h6,8-10H,1-5,7,17H2,(H,18,19,20)/t9-,10+
• InChIKey: YDGFPJBJSQADCM-AOOOYVTPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.386648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0690024
• LogD (pH = 7.4): -0.76808345
• Log P: 1.973606
• 摩尔折射率: 71.806 cm^3
• 极化性: 26.2576 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: 1.66
• LOG S: -1.71
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4