N-cyclopentyl-2-methyl-4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase ID: 605834
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)NC1CCCC1)CC2)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2N1CCOCC1)C)NC1CCCC1
• InChI: InChI=1S/C19H29N5O2/c1-14-20-17-7-9-24(19(25)22-15-4-2-3-5-15)8-6-16(17)18(21-14)23-10-12-26-13-11-23/h15H,2-13H2,1H3,(H,22,25)
• InChIKey: ICZABHGLJKYTSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-methyl-4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC Traditional name: N-cyclopentyl-2-methyl-4-(morpholin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• Synonyms: N-cyclopentyl-2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.630644
• LogD (pH = 7.4): 1.9529439
• Log P: 1.9591037
• Molar Refractivity: 101.4506 cm^3
• Polarizability: 38.091633 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -2.98
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 2