6-{4-[(3-methoxypropyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 564801
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CCc2c(ncnc2CC1)NCCCOC
• Canonical SMILES: COCCCNc1ncnc2c1CCN(CC2)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H22N6O3/c1-26-10-2-7-18-16-12-5-8-23(9-6-13(12)19-11-20-16)17(25)14-3-4-15(24)22-21-14/h3-4,11H,2,5-10H2,1H3,(H,22,24)(H,18,19,20)
• InChIKey: KRYUOHZIMWUQKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(3-methoxypropyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{4-[(3-methoxypropyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-2H-pyridazin-3-one
• Synonyms: 6-({4-[(3-methoxypropyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}carbonyl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696437
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.51507485
• LogD (pH = 7.4): -0.46005464
• Log P: -0.45733818
• Molar Refractivity: 99.0278 cm^3
• Polarizability: 35.82648 Å^3
• Polar Surface Area: 108.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.86
• LOG S: -2.39
• Polar Surface Area: 113.1 Å^2
• Rotatable Bonds: 6