2-amino-N-[1-(4-fluorophenyl)piperidin-4-yl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 354189
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(nc(C(=O)NC2CCN(c3ccc(cc3)F)CC2)cc(n1)C(C)C)N
• Canonical SMILES: Fc1ccc(cc1)N1CCC(CC1)NC(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C19H24FN5O/c1-12(2)16-11-17(24-19(21)23-16)18(26)22-14-7-9-25(10-8-14)15-5-3-13(20)4-6-15/h3-6,11-12,14H,7-10H2,1-2H3,(H,22,26)(H2,21,23,24)
• InChIKey: SQCKOTCBIACOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[1-(4-fluorophenyl)piperidin-4-yl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[1-(4-fluorophenyl)piperidin-4-yl]-6-isopropylpyrimidine-4-carboxamide
• 别名: 2-amino-N-[1-(4-fluorophenyl)piperidin-4-yl]-6-isopropylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.240785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7290308
• LogD (pH = 7.4): 2.7943835
• Log P: 2.7952828
• 摩尔折射率: 100.9307 cm^3
• 极化性: 36.864883 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.38
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4