4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrimidin-2-amine

• ChemBase ID: 651626
• Molecular Formular: C15H21N9
• Molecular Mass: 327.38754
• Monoisotopic Mass: 327.19199172
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCCCc1nnn[nH]1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCCCc1nnn[nH]1)C
• InChI: InChI=1S/C15H21N9/c1-3-9-24-10-12(11(2)21-24)13-6-8-17-15(18-13)16-7-4-5-14-19-22-23-20-14/h6,8,10H,3-5,7,9H2,1-2H3,(H,16,17,18)(H,19,20,22,23)
• InChIKey: YZDVDOWMCAGPGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(3-methyl-1-propylpyrazol-4-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrimidin-2-amine
• Synonyms: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[3-(1H-tetrazol-5-yl)propyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0707626
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.71125746
• LogD (pH = 7.4): -0.28578183
• Log P: 1.1498779
• Molar Refractivity: 106.0484 cm^3
• Polarizability: 34.760864 Å^3
• Polar Surface Area: 110.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.94
• LOG S: -2.39
• Polar Surface Area: 110.09 Å^2
• Rotatable Bonds: 8