4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[3-(pyrrolidin-1-yl)propyl]pyrimidin-2-amine

• ChemBase ID: 330800
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCCN1CCCC1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCCCN1CCCC1)C
• InChI: InChI=1S/C16H24N6/c1-13-14(12-21(2)20-13)15-6-8-18-16(19-15)17-7-5-11-22-9-3-4-10-22/h6,8,12H,3-5,7,9-11H2,1-2H3,(H,17,18,19)
• InChIKey: HVFQCVNSRZFHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[3-(pyrrolidin-1-yl)propyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(1,3-dimethylpyrazol-4-yl)-N-[3-(pyrrolidin-1-yl)propyl]pyrimidin-2-amine
• Synonyms: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.672038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0210178
• LogD (pH = 7.4): -0.5427297
• Log P: 1.2780073
• Molar Refractivity: 101.5467 cm^3
• Polarizability: 34.663177 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -2.11
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6