N4-cyclopropyl-6-(2,3,4-trimethoxyphenyl)pyrimidine-2,4-diamine

• ChemBase ID: 350430
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1c(nc(c2c(c(c(cc2)OC)OC)OC)cc1NC1CC1)N
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C16H20N4O3/c1-21-12-7-6-10(14(22-2)15(12)23-3)11-8-13(18-9-4-5-9)20-16(17)19-11/h6-9H,4-5H2,1-3H3,(H3,17,18,19,20)
• InChIKey: MYBHLLQGLQJRAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-cyclopropyl-6-(2,3,4-trimethoxyphenyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-cyclopropyl-6-(2,3,4-trimethoxyphenyl)pyrimidine-2,4-diamine
• Synonyms: N~4~-cyclopropyl-6-(2,3,4-trimethoxyphenyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.692646
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1842912
• LogD (pH = 7.4): 1.9619144
• Log P: 1.9924576
• Molar Refractivity: 89.241 cm^3
• Polarizability: 34.116558 Å^3
• Polar Surface Area: 91.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.87
• LOG S: -3.1
• Polar Surface Area: 91.52 Å^2
• Rotatable Bonds: 6