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

• ChemBase ID: 720001
• Molecular Formular: C17H19ClN4
• Molecular Mass: 314.81256
• Monoisotopic Mass: 314.12982431
• SMILES: c1(N2CC(c3cc(Cl)ccc3)CC2)c2c(ncn1)CNCC2
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C17H19ClN4/c18-14-3-1-2-12(8-14)13-5-7-22(10-13)17-15-4-6-19-9-16(15)20-11-21-17/h1-3,8,11,13,19H,4-7,9-10H2
• InChIKey: RZKRSLXGSWDJLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65825105
• LogD (pH = 7.4): 2.3736794
• Log P: 2.940565
• Molar Refractivity: 90.4122 cm^3
• Polarizability: 33.929813 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -2.16
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2