2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-N-(prop-2-en-1-yl)pyridine-3-carboxamide

• ChemBase ID: 390141
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c12c(=O)n(c(nc1CCN(c1c(C(=O)NCC=C)cccn1)CC2)C)C
• Canonical SMILES: C=CCNC(=O)c1cccnc1N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H23N5O2/c1-4-9-21-18(25)15-6-5-10-20-17(15)24-11-7-14-16(8-12-24)22-13(2)23(3)19(14)26/h4-6,10H,1,7-9,11-12H2,2-3H3,(H,21,25)
• InChIKey: NLVDAFNJIZINDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• Synonyms: N-allyl-2-(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.216653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4898739
• LogD (pH = 7.4): 0.63177645
• Log P: 0.63395023
• Molar Refractivity: 102.6198 cm^3
• Polarizability: 37.35331 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.75
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4