1-(3-{[2-(dimethylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 627446
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: n1c(nc2c(c1NCCCn1c(=O)cccc1C)CCNCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCCn2c(C)cccc2=O)c2c(n1)CCNCC2)C
• InChI: InChI=1S/C19H28N6O/c1-14-6-4-7-17(26)25(14)13-5-10-21-18-15-8-11-20-12-9-16(15)22-19(23-18)24(2)3/h4,6-7,20H,5,8-13H2,1-3H3,(H,21,22,23)
• InChIKey: UQNPEQOCHFDDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(dimethylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(3-{[2-(dimethylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propyl)-6-methylpyridin-2-one
• Synonyms: 1-(3-{[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}propyl)-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.363163
• LogD (pH = 7.4): -1.0174181
• Log P: 1.1515684
• Molar Refractivity: 109.9965 cm^3
• Polarizability: 39.076187 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -3.52
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6