7-cyclopropanecarbonyl-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 315150
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NC/C=C(/CCC=C(C)C)\C)CC1
• Canonical SMILES: C/C(=C\CNc1ncnc2c1CCN(C2)C(=O)C1CC1)/CCC=C(C)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)5-4-6-16(3)9-11-22-20-18-10-12-25(21(26)17-7-8-17)13-19(18)23-14-24-20/h5,9,14,17H,4,6-8,10-13H2,1-3H3,(H,22,23,24)/b16-9+
• InChIKey: QJGYZVNDSICBLN-CXUHLZMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclopropanecarbonyl-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-cyclopropanecarbonyl-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-(cyclopropylcarbonyl)-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.635334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1851864
• LogD (pH = 7.4): 3.2070925
• Log P: 3.207379
• Molar Refractivity: 109.1509 cm^3
• Polarizability: 40.244415 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.14
• LOG S: -5.32
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7