N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide

• ChemBase ID: 541474
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: C1(C(C1C(=O)NC1c2c(nc(N3CCC(CC3)CO)nc2)CCC1)(C)C)(C)C
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C22H34N4O2/c1-21(2)18(22(21,3)4)19(28)24-16-6-5-7-17-15(16)12-23-20(25-17)26-10-8-14(13-27)9-11-26/h12,14,16,18,27H,5-11,13H2,1-4H3,(H,24,28)
• InChIKey: AOHBFKTXACVAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• Synonyms: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-2,2,3,3-tetramethylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044723
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3703747
• LogD (pH = 7.4): 2.3764007
• Log P: 2.3764782
• Molar Refractivity: 110.761 cm^3
• Polarizability: 42.390602 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: 3.05
• LOG S: -5.31
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4