4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase ID: 856565
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CC(C(=O)c3ncccc3)CCC2)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N1CCCC(C1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C20H22N6O/c1-14-16(13-25(2)24-14)17-8-10-22-20(23-17)26-11-5-6-15(12-26)19(27)18-7-3-4-9-21-18/h3-4,7-10,13,15H,5-6,11-12H2,1-2H3
• InChIKey: KNTDDRXEXVGPMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 4-(1,3-dimethylpyrazol-4-yl)-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidine
• Synonyms: {1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-3-piperidinyl}(2-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.137303
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.578051
• LogD (pH = 7.4): 2.580278
• Log P: 2.5803063
• Molar Refractivity: 114.8721 cm^3
• Polarizability: 40.039803 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.23
• LOG S: -3.75
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4