N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 334316
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: n1c(nc2c(c1NCCCc1c([nH]nc1C)C)CCNC2)c1ncccc1
• Canonical SMILES: Cc1[nH]nc(c1CCCNc1nc(nc2c1CCNC2)c1ccccn1)C
• InChI: InChI=1S/C20H25N7/c1-13-15(14(2)27-26-13)6-5-10-23-19-16-8-11-21-12-18(16)24-20(25-19)17-7-3-4-9-22-17/h3-4,7,9,21H,5-6,8,10-12H2,1-2H3,(H,26,27)(H,23,24,25)
• InChIKey: DUZPXOKLYRZBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.41042
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.0018666032
• LogD (pH = 7.4): 1.7566472
• Log P: 2.5341914
• Molar Refractivity: 119.5444 cm^3
• Polarizability: 40.677097 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.38
• LOG S: -2.02
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6