1-[2-(dimethylamino)-4-methylpyrimidine-5-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 560294
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: C1(NC(=O)c2c(nc(nc2)N(C)C)C)(c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1(CCCc2c1cccc2)NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H22N4O3/c1-12-14(11-20-18(21-12)23(2)3)16(24)22-19(17(25)26)10-6-8-13-7-4-5-9-15(13)19/h4-5,7,9,11H,6,8,10H2,1-3H3,(H,22,24)(H,25,26)
• InChIKey: NRVYXKLROILAQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)-4-methylpyrimidine-5-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 1-[2-(dimethylamino)-4-methylpyrimidine-5-amido]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• Synonyms: 1-({[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}amino)-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

CALCULATED PROPERTIES

JChem

• Log P: 1.9482515
• Molar Refractivity: 98.5823 cm^3
• Polarizability: 36.497402 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.4433463
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.14660631
• LogD (pH = 7.4): -0.9903263

供应商提供(Chembridge)

• Log P: 2.69
• LOG S: -4.08
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2