N,N-dimethyl-3-[({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]benzamide

• ChemBase ID: 394631
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: Cc1nc(NCc2cccc(c2)C(=O)N(C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H25N5O/c1-13-22-17-8-10-20-9-7-16(17)18(23-13)21-12-14-5-4-6-15(11-14)19(25)24(2)3/h4-6,11,20H,7-10,12H2,1-3H3,(H,21,22,23)
• InChIKey: UBERYSQMMWPPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]benzamide
• IUPAC Traditional name: N,N-dimethyl-3-[({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]benzamide
• Synonyms: N,N-dimethyl-3-{[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.671373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7566912
• LogD (pH = 7.4): -0.51212245
• Log P: 1.618201
• Molar Refractivity: 102.0732 cm^3
• Polarizability: 37.391674 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.33
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4