N-(cyclopropylmethyl)-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine

• ChemBase ID: 476593
• Molecular Formular: C19H19N5
• Molecular Mass: 317.38766
• Monoisotopic Mass: 317.16404563
• SMILES: c1(c(cnc(n1)NCC1CC1)c1cncnc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCC2CC2)ncc1c1cncnc1
• InChI: InChI=1S/C19H19N5/c1-13-2-6-15(7-3-13)18-17(16-9-20-12-21-10-16)11-23-19(24-18)22-8-14-4-5-14/h2-3,6-7,9-12,14H,4-5,8H2,1H3,(H,22,23,24)
• InChIKey: OXRZTADDDVLZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(cyclopropylmethyl)-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine
• Synonyms: N-(cyclopropylmethyl)-4-(4-methylphenyl)-5,5'-bipyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.532337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.247209
• LogD (pH = 7.4): 3.2520273
• Log P: 3.252089
• Molar Refractivity: 96.41 cm^3
• Polarizability: 38.27693 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.11
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 5