N-methyl-1-[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide

• ChemBase ID: 747739
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c1(nc(nc2c1CCNCC2)c1ccncc1)N1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)c1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C19H24N6O/c1-20-19(26)14-6-11-25(12-14)18-15-4-9-22-10-5-16(15)23-17(24-18)13-2-7-21-8-3-13/h2-3,7-8,14,22H,4-6,9-12H2,1H3,(H,20,26)
• InChIKey: NZCAVTBVNHVKHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-methyl-1-[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide
• Synonyms: N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.49747
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1680846
• LogD (pH = 7.4): -0.98103076
• Log P: 1.1262536
• Molar Refractivity: 111.7992 cm^3
• Polarizability: 38.587646 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.05
• LOG S: -2.18
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 3