N-[2-(4-phenylpiperidin-1-yl)ethyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase ID: 850926
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(ncc(C(=O)NCCN2CCC(CC2)c2ccccc2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCCN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C21H29N5O/c1-16(2)25-21-23-14-19(15-24-21)20(27)22-10-13-26-11-8-18(9-12-26)17-6-4-3-5-7-17/h3-7,14-16,18H,8-13H2,1-2H3,(H,22,27)(H,23,24,25)
• InChIKey: JCUHRWXNXYEFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-phenylpiperidin-1-yl)ethyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(isopropylamino)-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-(isopropylamino)-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.680052
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1459874
• LogD (pH = 7.4): 1.6201388
• Log P: 2.3388326
• Molar Refractivity: 110.8093 cm^3
• Polarizability: 41.244743 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -3.32
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7