N-[1-(furan-2-carbonyl)piperidin-3-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 322308
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: N1(C(=O)c2occc2)CC(Nc2nc(ccn2)CCC(F)(F)F)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCC(C1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c18-17(19,20)7-5-12-6-8-21-16(22-12)23-13-3-1-9-24(11-13)15(25)14-4-2-10-26-14/h2,4,6,8,10,13H,1,3,5,7,9,11H2,(H,21,22,23)
• InChIKey: LMGJXMLHVFJPEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[1-(2-furoyl)piperidin-3-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.786951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2791922
• LogD (pH = 7.4): 2.2932775
• Log P: 2.2934604
• 摩尔折射率: 90.0277 cm^3
• 极化性: 32.33284 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.58
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5