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

• ChemBase ID: 821420
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(nc2c(C(NC(=O)C(N)(C)C)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)C(N)(C)C
• InChI: InChI=1S/C18H29N5O2/c1-18(2,19)16(25)21-14-4-3-5-15-13(14)10-20-17(22-15)23-8-6-12(11-24)7-9-23/h10,12,14,24H,3-9,11,19H2,1-2H3,(H,21,25)
• InChIKey: ACIBJMGZIRVYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521278
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2895691
• LogD (pH = 7.4): -0.75930524
• Log P: 0.49994987
• Molar Refractivity: 97.8813 cm^3
• Polarizability: 37.289734 Å^3
• Polar Surface Area: 104.37 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: 1.26
• LOG S: -2.81
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 4