2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

• ChemBase ID: 760859
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1nc2c(c(n1)C)CCCC2)N
• Canonical SMILES: Cc1nc(CNC(=O)C(c2c(C)n[nH]c2C)N)nc2c1CCCC2
• InChI: InChI=1S/C17H24N6O/c1-9-12-6-4-5-7-13(12)21-14(20-9)8-19-17(24)16(18)15-10(2)22-23-11(15)3/h16H,4-8,18H2,1-3H3,(H,19,24)(H,22,23)
• InChIKey: UFGGVTQHPZBSPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• Synonyms: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.59505
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1924155
• LogD (pH = 7.4): 0.3851565
• Log P: 0.678066
• Molar Refractivity: 92.9463 cm^3
• Polarizability: 34.976315 Å^3
• Polar Surface Area: 109.58 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: 1.41
• LOG S: -2.8
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4