N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 859412
• 分子式: C13H12F3N5
• 平均质量: 295.2630896
• 单一同位素质量: 295.10448007
• SMILES: C(c1nc(ncc1)NCc1nc2c(cn1)CCC2)(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)NCc1ncc2c(n1)CCC2)(F)F
• InChI: InChI=1S/C13H12F3N5/c14-13(15,16)10-4-5-17-12(21-10)19-7-11-18-6-8-2-1-3-9(8)20-11/h4-6H,1-3,7H2,(H,17,19,21)
• InChIKey: MCYMSXWTMXADOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.039967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5928466
• LogD (pH = 7.4): 2.5934885
• Log P: 2.5934975
• 摩尔折射率: 71.7088 cm^3
• 极化性: 25.191324 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.25
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4