1-amino-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopropane-1-carboxamide

• ChemBase ID: 497860
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: C1(C(=O)NC2c3c(nc(nc3)c3ccccc3)CCC2)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c19-18(9-10-18)17(23)22-15-8-4-7-14-13(15)11-20-16(21-14)12-5-2-1-3-6-12/h1-3,5-6,11,15H,4,7-10,19H2,(H,22,23)
• InChIKey: ZFVUSETYAXBBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopropane-1-carboxamide
• Synonyms: 1-amino-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.605867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.81094074
• LogD (pH = 7.4): 0.90256095
• Log P: 1.829711
• Molar Refractivity: 98.4193 cm^3
• Polarizability: 34.744827 Å^3
• Polar Surface Area: 80.9 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -3.0
• Polar Surface Area: 80.9 Å^2