N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxamide

• ChemBase ID: 632796
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)NCc1cc(n[nH]1)C(C)(C)C)cc(n2)C)C
• Canonical SMILES: Cc1cc(C(=O)NCc2[nH]nc(c2)C(C)(C)C)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C18H22N6O3/c1-9-6-11(13-14(20-9)24(5)17(27)21-16(13)26)15(25)19-8-10-7-12(23-22-10)18(2,3)4/h6-7H,8H2,1-5H3,(H,19,25)(H,22,23)(H,21,26,27)
• InChIKey: YKFXHMZLHRABNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1,7-dimethyl-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-5-carboxamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,7-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.958555
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0723324
• LogD (pH = 7.4): 1.0613414
• Log P: 1.0730501
• Molar Refractivity: 100.0866 cm^3
• Polarizability: 36.639496 Å^3
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.71
• LOG S: -2.6
• Polar Surface Area: 125.53 Å^2
• Rotatable Bonds: 4