4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline

• ChemBase ID: 506376
• Molecular Formular: C25H33N5O
• Molecular Mass: 419.56242
• Monoisotopic Mass: 419.2685107
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)nc(nc2c1CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C25H33N5O/c31-24(30-18-6-4-10-20(30)14-13-19-9-3-5-15-26-19)23-21-11-1-2-12-22(21)27-25(28-23)29-16-7-8-17-29/h3,5,9,15,20H,1-2,4,6-8,10-14,16-18H2
• InChIKey: VHAPCAJLRHEBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• IUPAC Traditional name: 4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• Synonyms: 4-({2-[2-(2-pyridinyl)ethyl]-1-piperidinyl}carbonyl)-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydroquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.228963
• LogD (pH = 7.4): 4.2758217
• Log P: 4.2764554
• Molar Refractivity: 123.3962 cm^3
• Polarizability: 46.494293 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.81
• LOG S: -6.52
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5