N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 369574
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)NCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C20H28N6O/c1-13(2)25-8-9-26-15(12-25)10-18(24-26)20(27)21-11-19-22-14(3)16-6-4-5-7-17(16)23-19/h10,13H,4-9,11-12H2,1-3H3,(H,21,27)
• InChIKey: DQAZGWDCTLSJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-isopropyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.80084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.97730756
• LogD (pH = 7.4): 1.8400863
• Log P: 1.8764445
• Molar Refractivity: 116.6206 cm^3
• Polarizability: 39.64142 Å^3
• Polar Surface Area: 75.94 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: 1.8
• LOG S: -3.42
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4