2-methyl-6-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 849269
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)oc(cc1)Cn1nccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O3/c1-13-21-16(10-18(25)22-13)14-4-2-8-23(11-14)19(26)17-6-5-15(27-17)12-24-9-3-7-20-24/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H,21,22,25)
• InChIKey: RNYRIBRAUXRPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-{1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• Synonyms: 2-methyl-6-{1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-3-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7148687
• LogD (pH = 7.4): 1.7149856
• Log P: 1.7149979
• Molar Refractivity: 110.531 cm^3
• Polarizability: 36.91325 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.53
• LOG S: -2.74
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4