2-(pyrrolidin-1-yl)-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazoline

• ChemBase ID: 386477
• Molecular Formular: C27H35N5O
• Molecular Mass: 445.5997
• Monoisotopic Mass: 445.28416077
• SMILES: c1(nc(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H35N5O/c33-26(25-23-9-3-4-10-24(23)28-27(29-25)31-14-5-6-15-31)30-17-12-22(13-18-30)32-16-11-20-7-1-2-8-21(20)19-32/h1-2,7-8,22H,3-6,9-19H2
• InChIKey: BCPMWKOFKRFJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazoline
• IUPAC Traditional name: 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• Synonyms: 4-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydroquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9203222
• LogD (pH = 7.4): 2.5743876
• Log P: 4.0435433
• Molar Refractivity: 133.5694 cm^3
• Polarizability: 49.952774 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.47
• LOG S: -5.6
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3