N-(1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 741952
• Molecular Formular: C17H30N6O3S
• Molecular Mass: 398.5235
• Monoisotopic Mass: 398.21000985
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: COCCNc1nc(N2CCC(CC2)NS(=O)(=O)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H30N6O3S/c1-26-12-9-19-17-20-15-4-8-18-7-3-14(15)16(21-17)23-10-5-13(6-11-23)22-27(2,24)25/h13,18,22H,3-12H2,1-2H3,(H,19,20,21)
• InChIKey: UZWASLNSQPANMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-(1-{2-[(2-methoxyethyl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.530009
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -4.20774
• LogD (pH = 7.4): -2.8657343
• Log P: -0.8166007
• Molar Refractivity: 107.8091 cm^3
• Polarizability: 40.73761 Å^3
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.32
• LOG S: -1.28
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 6