1-benzyl-N-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine

• ChemBase ID: 852775
• Molecular Formular: C23H26N6
• Molecular Mass: 386.49274
• Monoisotopic Mass: 386.22189486
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CN1CCC(C1)Nc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C23H26N6/c1-2-5-17(6-3-1)15-29-12-9-19(16-29)26-23-20-8-11-25-14-21(20)27-22(28-23)18-7-4-10-24-13-18/h1-7,10,13,19,25H,8-9,11-12,14-16H2,(H,26,27,28)
• InChIKey: VWGFECMCMZNOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine
• IUPAC Traditional name: 1-benzyl-N-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine
• Synonyms: N-(1-benzylpyrrolidin-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.976624
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8392513
• LogD (pH = 7.4): 0.65635043
• Log P: 2.7492545
• Molar Refractivity: 127.7175 cm^3
• Polarizability: 44.924664 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -2.04
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5