N6-cyclopropyl-N4-methyl-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4,6-triamine

• ChemBase ID: 702249
• Molecular Formular: C16H23N7
• Molecular Mass: 313.40072
• Monoisotopic Mass: 313.20149377
• SMILES: n1c(cc(nc1N)NC1CC1)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C16H23N7/c1-23(9-13-11-4-2-3-5-12(11)21-22-13)15-8-14(18-10-6-7-10)19-16(17)20-15/h8,10H,2-7,9H2,1H3,(H,21,22)(H3,17,18,19,20)
• InChIKey: SLOLXYFITBLBCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-cyclopropyl-N4-methyl-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4,6-triamine
• IUPAC Traditional name: N6-cyclopropyl-N4-methyl-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4,6-triamine
• Synonyms: N~6~-cyclopropyl-N~4~-methyl-N~4~-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-2,4,6-triamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.411135
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0961581
• LogD (pH = 7.4): 2.3265274
• Log P: 2.461374
• Molar Refractivity: 95.1208 cm^3
• Polarizability: 33.32055 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.73
• LOG S: -3.81
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 5