7-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 695841
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(C(=O)N2Cc3c(c(ncn3)N(C)C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C19H26N6O/c1-24(2)18-14-8-9-25(11-16(14)20-12-21-18)19(26)15-10-22-23-17(15)13-6-4-3-5-7-13/h10,12-13H,3-9,11H2,1-2H3,(H,22,23)
• InChIKey: XIEKDVIXFGAYIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.163554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.424166
• LogD (pH = 7.4): 2.4447746
• Log P: 2.4451191
• Molar Refractivity: 103.2173 cm^3
• Polarizability: 37.644608 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.25
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3