N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}cyclopropanecarboxamide

• ChemBase ID: 334913
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: c1(nc2c(C(NC(=O)C3CC3)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)C1CC1
• InChI: InChI=1S/C18H26N4O2/c23-11-12-6-8-22(9-7-12)18-19-10-14-15(2-1-3-16(14)21-18)20-17(24)13-4-5-13/h10,12-13,15,23H,1-9,11H2,(H,20,24)
• InChIKey: SXPPXYHJOXCVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}cyclopropanecarboxamide
• Synonyms: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913664
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1962426
• LogD (pH = 7.4): 1.2022684
• Log P: 1.2023458
• Molar Refractivity: 92.7136 cm^3
• Polarizability: 35.03921 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -4.17
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4