4-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase ID: 455492
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1cc(CC(C)C)nc(n1)N
• InChI: InChI=1S/C21H29N5O2/c1-14(2)11-17-12-19(25-21(22)24-17)20(27)26-10-4-5-16(13-26)23-15-6-8-18(28-3)9-7-15/h6-9,12,14,16,23H,4-5,10-11,13H2,1-3H3,(H2,22,24,25)
• InChIKey: JUHOBFAIVDGQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine
• Synonyms: 4-isobutyl-6-({3-[(4-methoxyphenyl)amino]-1-piperidinyl}carbonyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.144058
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3652575
• LogD (pH = 7.4): 2.722191
• Log P: 2.7293243
• Molar Refractivity: 112.1937 cm^3
• Polarizability: 41.54295 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -4.49
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4