1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 356438
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)CCCc1c[nH]nc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)N(C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H27N7O/c1-23(2)17-14-8-9-25(12-15(14)21-18(22-17)24(3)4)16(26)7-5-6-13-10-19-20-11-13/h10-11H,5-9,12H2,1-4H3,(H,19,20)
• InChIKey: ISCQRZALROKQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: N,N,N',N'-tetramethyl-7-[4-(1H-pyrazol-4-yl)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3093443
• LogD (pH = 7.4): 1.8423994
• Log P: 1.8563794
• Molar Refractivity: 105.0516 cm^3
• Polarizability: 37.963676 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.6
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6