6-cyclopropyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 360403
• Molecular Formular: C17H17N5
• Molecular Mass: 291.35038
• Monoisotopic Mass: 291.14839557
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNc1cc(C2CC2)ncn1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H17N5/c1-2-4-13(5-3-1)17-14(10-21-22-17)9-18-16-8-15(12-6-7-12)19-11-20-16/h1-5,8,10-12H,6-7,9H2,(H,21,22)(H,18,19,20)
• InChIKey: OKPKPZQLSNBYLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopropyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine
• Synonyms: 6-cyclopropyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7285933
• LogD (pH = 7.4): 3.0827303
• Log P: 3.0898702
• Molar Refractivity: 88.2845 cm^3
• Polarizability: 33.600098 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -3.16
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5