5,7-dichloro-2-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 530167
• Molecular Formular: C16H16Cl2N4
• Molecular Mass: 335.23104
• Monoisotopic Mass: 334.07520189
• SMILES: c1(N2Cc3c(c(cc(c3)Cl)Cl)CC2)c2c(ncn1)CNCC2
• Canonical SMILES: Clc1cc2CN(CCc2c(c1)Cl)c1ncnc2c1CCNC2
• InChI: InChI=1S/C16H16Cl2N4/c17-11-5-10-8-22(4-2-12(10)14(18)6-11)16-13-1-3-19-7-15(13)20-9-21-16/h5-6,9,19H,1-4,7-8H2
• InChIKey: PVIIPGXLVQKSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-2-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5,7-dichloro-2-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 4-(5,7-dichloro-3,4-dihydroisoquinolin-2(1H)-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1232914
• LogD (pH = 7.4): 2.838501
• Log P: 3.404397
• Molar Refractivity: 91.0316 cm^3
• Polarizability: 33.977207 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -2.66
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1