N4-[1-(3-methylpyridin-2-yl)propan-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 673204
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: c1(nc(nc2c1CCNC2)N)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)Nc1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C16H22N6/c1-10-4-3-6-19-13(10)8-11(2)20-15-12-5-7-18-9-14(12)21-16(17)22-15/h3-4,6,11,18H,5,7-9H2,1-2H3,(H3,17,20,21,22)
• InChIKey: HEPGWLCTEOLMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(3-methylpyridin-2-yl)propan-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[1-(3-methylpyridin-2-yl)propan-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.340511
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4192506
• LogD (pH = 7.4): 0.7737895
• Log P: 1.4018221
• Molar Refractivity: 90.0043 cm^3
• Polarizability: 32.96192 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -0.14
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4