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

• ChemBase ID: 740207
• Molecular Formular: C22H23N5
• Molecular Mass: 357.45152
• Monoisotopic Mass: 357.19534576
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)NC1(CC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CC1(CC1)Nc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C22H23N5/c1-2-4-16(5-3-1)14-22(9-10-22)27-21-18-8-13-24-15-19(18)25-20(26-21)17-6-11-23-12-7-17/h1-7,11-12,24H,8-10,13-15H2,(H,25,26,27)
• InChIKey: JBWNEWCKZIRGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.827053
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7481498
• LogD (pH = 7.4): 2.5061421
• Log P: 3.303387
• Molar Refractivity: 118.9876 cm^3
• Polarizability: 41.477955 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -2.52
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5