4-(3-{[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propyl)piperazin-2-one

• ChemBase ID: 571857
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: n1c(nc2c(c1NCCCN1CC(=O)NCC1)CCNC2)c1cnccc1
• Canonical SMILES: O=C1NCCN(C1)CCCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C19H25N7O/c27-17-13-26(10-8-22-17)9-2-6-23-19-15-4-7-21-12-16(15)24-18(25-19)14-3-1-5-20-11-14/h1,3,5,11,21H,2,4,6-10,12-13H2,(H,22,27)(H,23,24,25)
• InChIKey: IMSBDHHCTMHGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propyl)piperazin-2-one
• IUPAC Traditional name: 4-(3-{[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propyl)piperazin-2-one
• Synonyms: 4-{3-[(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913717
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.4776614
• LogD (pH = 7.4): -0.8953568
• Log P: -0.06944328
• Molar Refractivity: 116.2382 cm^3
• Polarizability: 40.19355 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.88
• LOG S: -1.58
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 6