N-(cyclopropylmethyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 700975
• Molecular Formular: C13H17N5
• Molecular Mass: 243.30758
• Monoisotopic Mass: 243.14839557
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCC1CC1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCC1CC1)C
• InChI: InChI=1S/C13H17N5/c1-9-11(8-18(2)17-9)12-5-6-14-13(16-12)15-7-10-3-4-10/h5-6,8,10H,3-4,7H2,1-2H3,(H,14,15,16)
• InChIKey: PUNFRKVNEYSAND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(cyclopropylmethyl)-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-(cyclopropylmethyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.588696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5716981
• LogD (pH = 7.4): 1.5741514
• Log P: 1.5741827
• Molar Refractivity: 83.0632 cm^3
• Polarizability: 27.60579 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -2.56
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4