4-methyl-2-(4-methylpiperazin-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 441834
• Molecular Formular: C13H19N9O
• Molecular Mass: 317.34966
• Monoisotopic Mass: 317.17125627
• SMILES: c1(nc(c(C(=O)NCc2nnn[nH]2)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C13H19N9O/c1-9-10(12(23)14-8-11-17-19-20-18-11)7-15-13(16-9)22-5-3-21(2)4-6-22/h7H,3-6,8H2,1-2H3,(H,14,23)(H,17,18,19,20)
• InChIKey: FZEUWMOENYUROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(4-methylpiperazin-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-methyl-2-(4-methylpiperazin-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 4-methyl-2-(4-methylpiperazin-1-yl)-N-(1H-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.112748
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.037721
• LogD (pH = 7.4): -2.77127
• Log P: -3.0032496
• Molar Refractivity: 87.9138 cm^3
• Polarizability: 30.89281 Å^3
• Polar Surface Area: 115.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.38
• LOG S: -2.5
• Polar Surface Area: 115.82 Å^2
• Rotatable Bonds: 4