2-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 702848
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(c(nn(c1)C)C)c1nc(N2Cc3c(cc(c(c3)OC)OC)CC2)ncc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)c1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C20H23N5O2/c1-13-16(12-24(2)23-13)17-5-7-21-20(22-17)25-8-6-14-9-18(26-3)19(27-4)10-15(14)11-25/h5,7,9-10,12H,6,8,11H2,1-4H3
• InChIKey: YHYJJJLVAOMKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8763113
• LogD (pH = 7.4): 2.8778703
• Log P: 2.8778903
• Molar Refractivity: 116.2046 cm^3
• Polarizability: 40.308357 Å^3
• Polar Surface Area: 65.3 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: 2.69
• LOG S: -4.16
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 4