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

• ChemBase ID: 536216
• Molecular Formular: C15H22N6
• Molecular Mass: 286.37538
• Monoisotopic Mass: 286.19059473
• SMILES: n1(nc(cc1C)C)CC(Nc1c2c(ncn1)CNCC2)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1ncnc2c1CCNC2
• InChI: InChI=1S/C15H22N6/c1-10-6-12(3)21(20-10)8-11(2)19-15-13-4-5-16-7-14(13)17-9-18-15/h6,9,11,16H,4-5,7-8H2,1-3H3,(H,17,18,19)
• InChIKey: XMVWBYRSJRTATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.958685
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5161186
• LogD (pH = 7.4): 0.20305517
• Log P: 0.77376777
• Molar Refractivity: 96.4174 cm^3
• Polarizability: 31.287687 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -1.09
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4