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

• ChemBase ID: 781358
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c12c(nc(nc1CN(C(=O)CCCc1c[nH]nc1)CC2)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H24N6O/c1-12-20-15-11-23(8-7-14(15)17(21-12)22(2)3)16(24)6-4-5-13-9-18-19-10-13/h9-10H,4-8,11H2,1-3H3,(H,18,19)
• InChIKey: LVHXANCBPMJFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5786992
• LogD (pH = 7.4): 1.7702094
• Log P: 1.7732933
• Molar Refractivity: 95.3014 cm^3
• Polarizability: 34.902264 Å^3
• Polar Surface Area: 78.01 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: 0.98
• LOG S: -2.43
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5