4-methyl-6-(propan-2-yl)-2-{4-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline

• ChemBase ID: 829383
• Molecular Formular: C28H35N5O
• Molecular Mass: 457.6104
• Monoisotopic Mass: 457.28416077
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2CCC(CC2)c2ccncc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C28H35N5O/c1-19(2)24-4-5-26-25(18-24)20(3)30-28(31-26)33-16-10-23(11-17-33)27(34)32-14-8-22(9-15-32)21-6-12-29-13-7-21/h4-7,12-13,18-19,22-23H,8-11,14-17H2,1-3H3
• InChIKey: UBGQLKXBEMGMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(propan-2-yl)-2-{4-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• IUPAC Traditional name: 6-isopropyl-4-methyl-2-{4-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• Synonyms: 6-isopropyl-4-methyl-2-(4-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-1-piperidinyl)quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.189151
• LogD (pH = 7.4): 4.352911
• Log P: 4.3553085
• Molar Refractivity: 136.5836 cm^3
• Polarizability: 53.118404 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.67
• LOG S: -7.14
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3