1-{3-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 556697
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H22N6O3/c1-11-18-13-10-23(7-4-12(13)16(19-11)21(2)3)15(25)6-9-22-8-5-14(24)20-17(22)26/h5,8H,4,6-7,9-10H2,1-3H3,(H,20,24,26)
• InChIKey: XPRKNMBSQKZMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762045
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17951609
• LogD (pH = 7.4): 0.3694212
• Log P: 0.3743747
• Molar Refractivity: 96.6964 cm^3
• Polarizability: 35.550587 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.85
• LOG S: -2.4
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 4