2-{4-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-4-methyl-6-(propan-2-yl)quinazoline

• ChemBase ID: 379318
• Molecular Formular: C30H36N6O
• Molecular Mass: 496.64644
• Monoisotopic Mass: 496.2950598
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C30H36N6O/c1-19(2)22-10-11-25-24(17-22)20(3)31-30(34-25)35-15-12-21(13-16-35)29(37)36-14-6-7-23(18-36)28-32-26-8-4-5-9-27(26)33-28/h4-5,8-11,17,19,21,23H,6-7,12-16,18H2,1-3H3,(H,32,33)
• InChIKey: ZBKMIXZYHAIKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-4-methyl-6-(propan-2-yl)quinazoline
• IUPAC Traditional name: 2-{4-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-6-isopropyl-4-methylquinazoline
• Synonyms: 2-(4-{[3-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-1-piperidinyl)-6-isopropyl-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8871284
• LogD (pH = 7.4): 5.1327953
• Log P: 5.1367245
• Molar Refractivity: 146.9483 cm^3
• Polarizability: 58.35864 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.51
• LOG S: -8.6
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3