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

• ChemBase ID: 610725
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: Nc1nc(NCc2cccc(c2)C(=O)N(C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H24N6O/c1-24(2)17(25)13-5-3-4-12(10-13)11-21-16-14-6-8-20-9-7-15(14)22-18(19)23-16/h3-5,10,20H,6-9,11H2,1-2H3,(H3,19,21,22,23)
• InChIKey: ZAFDXHNCQMYPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.59501
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7739081
• LogD (pH = 7.4): -1.2720565
• Log P: 0.9060187
• Molar Refractivity: 102.0952 cm^3
• Polarizability: 36.770638 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.01
• LOG S: -2.98
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4