N-[2-(cyclohex-1-en-1-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 750761
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCC2=CCCCC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCC1=CCCCC1)c1cccnc1
• InChI: InChI=1S/C21H25N5O/c27-21(17-7-4-10-22-13-17)26-12-9-18-19(14-26)24-15-25-20(18)23-11-8-16-5-2-1-3-6-16/h4-5,7,10,13,15H,1-3,6,8-9,11-12,14H2,(H,23,24,25)
• InChIKey: KBKAZOJCEHEMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-(2-cyclohex-1-en-1-ylethyl)-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.291897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0897913
• LogD (pH = 7.4): 2.1180737
• Log P: 2.1184433
• Molar Refractivity: 108.6175 cm^3
• Polarizability: 39.756237 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.84
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5