4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline

• ChemBase ID: 444406
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: c1(nc(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1nc(nc2c1CCCC2)N1CCCC1
• InChI: InChI=1S/C24H30N4O3/c1-30-20-13-16-9-12-28(15-17(16)14-21(20)31-2)23(29)22-18-7-3-4-8-19(18)25-24(26-22)27-10-5-6-11-27/h13-14H,3-12,15H2,1-2H3
• InChIKey: KRKIQKILIVRJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• IUPAC Traditional name: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• Synonyms: 4-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydroquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7012525
• LogD (pH = 7.4): 3.7013931
• Log P: 3.7013948
• Molar Refractivity: 121.0447 cm^3
• Polarizability: 45.07203 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.78
• LOG S: -4.82
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 2