2-(2-{[3-(trimethyl-1H-pyrazol-1-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 574120
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1n(c(c(c1C)C)C)CCCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H22N6O2/c1-12-13(2)24-25(14(12)3)10-4-7-21-19-22-9-6-16(23-19)17-11-15(18(26)27)5-8-20-17/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,26,27)(H,21,22,23)
• InChIKey: RTNGYACRRQEVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(trimethyl-1H-pyrazol-1-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[3-(trimethylpyrazol-1-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8289113
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.2838908
• LogD (pH = 7.4): -1.1529682
• Log P: 1.5266749
• Molar Refractivity: 114.9938 cm^3
• Polarizability: 39.203274 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.48
• LOG S: -3.99
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 7