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

• ChemBase ID: 595240
• Molecular Formular: C20H28N6
• Molecular Mass: 352.47652
• Monoisotopic Mass: 352.23754493
• SMILES: n1c(nc2c(c1NCCN1CCCCCC1)CCNC2)c1ncccc1
• Canonical SMILES: C1CCCN(CC1)CCNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C20H28N6/c1-2-6-13-26(12-5-1)14-11-23-19-16-8-10-21-15-18(16)24-20(25-19)17-7-3-4-9-22-17/h3-4,7,9,21H,1-2,5-6,8,10-15H2,(H,23,24,25)
• InChIKey: XUDRIFYIRYNGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.27805
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.119245
• LogD (pH = 7.4): 0.2549089
• Log P: 2.6658382
• Molar Refractivity: 116.9093 cm^3
• Polarizability: 40.847744 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: 1.47
• LOG S: -2.02
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5