2-amino-4-methyl-N-(1-propylpyrrolidin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 589952
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: c1(C(=O)NC2CN(CC2)CCC)c(nc(nc1)N)C
• Canonical SMILES: CCCN1CCC(C1)NC(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C13H21N5O/c1-3-5-18-6-4-10(8-18)17-12(19)11-7-15-13(14)16-9(11)2/h7,10H,3-6,8H2,1-2H3,(H,17,19)(H2,14,15,16)
• InChIKey: DVDSERNBCXJVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-N-(1-propylpyrrolidin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-4-methyl-N-(1-propylpyrrolidin-3-yl)pyrimidine-5-carboxamide
• Synonyms: 2-amino-4-methyl-N-(1-propylpyrrolidin-3-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219843
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8906255
• LogD (pH = 7.4): -1.1316909
• Log P: -0.04854121
• Molar Refractivity: 75.7936 cm^3
• Polarizability: 27.981867 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -1.5
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4