5-amino-4-chloro-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 776062
• Molecular Formular: C14H17ClN6O
• Molecular Mass: 320.77738
• Monoisotopic Mass: 320.11523687
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNC(=O)c2n[nH]c(c2Cl)N)nc2c1CCCC2
• InChI: InChI=1S/C14H17ClN6O/c1-7-8-4-2-3-5-9(8)19-10(18-7)6-17-14(22)12-11(15)13(16)21-20-12/h2-6H2,1H3,(H,17,22)(H3,16,20,21)
• InChIKey: JVRASXMDZPNCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.379958
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2047459
• LogD (pH = 7.4): 1.2005525
• Log P: 1.2049477
• Molar Refractivity: 84.5445 cm^3
• Polarizability: 31.017052 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.05
• LOG S: -2.44
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 3