2-({4-[(2-methoxyethyl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)benzonitrile

• ChemBase ID: 350621
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c12c(nc(nc1CCN(Cc1c(C#N)cccc1)CC2)C)NCCOC
• Canonical SMILES: COCCNc1nc(C)nc2c1CCN(CC2)Cc1ccccc1C#N
• InChI: InChI=1S/C20H25N5O/c1-15-23-19-8-11-25(14-17-6-4-3-5-16(17)13-21)10-7-18(19)20(24-15)22-9-12-26-2/h3-6H,7-12,14H2,1-2H3,(H,22,23,24)
• InChIKey: NIGANLUJFUKKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.393522
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4160555
• LogD (pH = 7.4): 2.1353045
• Log P: 2.5118577
• Molar Refractivity: 105.2612 cm^3
• Polarizability: 38.92532 Å^3
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -2.53
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 6