N-{3-[methyl(phenyl)amino]propyl}-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase ID: 547801
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(ncc(C(=O)NCCCN(c2ccccc2)C)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCCCN(c1ccccc1)C)C
• InChI: InChI=1S/C18H25N5O/c1-14(2)22-18-20-12-15(13-21-18)17(24)19-10-7-11-23(3)16-8-5-4-6-9-16/h4-6,8-9,12-14H,7,10-11H2,1-3H3,(H,19,24)(H,20,21,22)
• InChIKey: SRDWLWLGYFAYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[methyl(phenyl)amino]propyl}-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(isopropylamino)-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide
• Synonyms: 2-(isopropylamino)-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.696042
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7504879
• LogD (pH = 7.4): 2.0140736
• Log P: 2.0187235
• Molar Refractivity: 99.3876 cm^3
• Polarizability: 36.13951 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.18
• LOG S: -3.45
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 8