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

• ChemBase ID: 732699
• Molecular Formular: C15H23N7
• Molecular Mass: 301.39002
• Monoisotopic Mass: 301.20149377
• SMILES: n1c(c2c(nc1N)CNCC2)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCNc1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C15H23N7/c1-10-8-11(2)22(21-10)7-3-5-18-14-12-4-6-17-9-13(12)19-15(16)20-14/h8,17H,3-7,9H2,1-2H3,(H3,16,18,19,20)
• InChIKey: KFNKONVIQKHCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.344793
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0819643
• LogD (pH = 7.4): -0.35061783
• Log P: 0.26701257
• Molar Refractivity: 101.5104 cm^3
• Polarizability: 32.433083 Å^3
• Polar Surface Area: 93.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.05
• LOG S: -1.29
• Polar Surface Area: 93.68 Å^2
• Rotatable Bonds: 5