7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 740114
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H20N6O2/c1-21(2)16-17-12-8-22(7-6-10(12)14(23)18-16)15(24)13-9-4-3-5-11(9)19-20-13/h3-8H2,1-2H3,(H,19,20)(H,17,18,23)
• InChIKey: NWWGOKMJEZWQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(dimethylamino)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(dimethylamino)-7-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006283
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.051534973
• LogD (pH = 7.4): 0.07305206
• Log P: 0.082931824
• Molar Refractivity: 91.1027 cm^3
• Polarizability: 32.643703 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.68
• LOG S: -2.32
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 2