3-(2,5-dimethoxyphenyl)-1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidine

• ChemBase ID: 707163
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(N2CC(c3c(ccc(c3)OC)OC)CC2)c2c(nc(n1)C)CNCC2
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1nc(C)nc2c1CCNC2)OC
• InChI: InChI=1S/C20H26N4O2/c1-13-22-18-11-21-8-6-16(18)20(23-13)24-9-7-14(12-24)17-10-15(25-2)4-5-19(17)26-3/h4-5,10,14,21H,6-9,11-12H2,1-3H3
• InChIKey: GHYIUAMWJYKZNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidine
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidine
• Synonyms: 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2845779
• LogD (pH = 7.4): 2.0207772
• Log P: 2.6194782
• Molar Refractivity: 103.1582 cm^3
• Polarizability: 38.868774 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -2.08
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4