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

• ChemBase ID: 340420
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)NC2c3c(nc(N4CCC(CC4)CO)nc3)CCC2)c(occ1)C
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)c1ccoc1C
• InChI: InChI=1S/C20H26N4O3/c1-13-15(7-10-27-13)19(26)22-17-3-2-4-18-16(17)11-21-20(23-18)24-8-5-14(12-25)6-9-24/h7,10-11,14,17,25H,2-6,8-9,12H2,1H3,(H,22,26)
• InChIKey: IHRHMBMYCYYCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.478647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6104288
• LogD (pH = 7.4): 1.6164534
• Log P: 1.6165309
• Molar Refractivity: 103.648 cm^3
• Polarizability: 38.27712 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -5.1
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 4