5-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase ID: 674616
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1cnc(nc1)NC)CC2)NC1CC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCc2c(CC1)nc(nc2NC1CC1)C
• InChI: InChI=1S/C18H23N7O/c1-11-22-15-6-8-25(17(26)12-9-20-18(19-2)21-10-12)7-5-14(15)16(23-11)24-13-3-4-13/h9-10,13H,3-8H2,1-2H3,(H,19,20,21)(H,22,23,24)
• InChIKey: XOIHRTSBVLQHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[4-(cyclopropylamino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-N-methylpyrimidin-2-amine
• Synonyms: N-cyclopropyl-2-methyl-7-{[2-(methylamino)pyrimidin-5-yl]carbonyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.818386
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.3394298
• LogD (pH = 7.4): 0.73174685
• Log P: 0.7400039
• Molar Refractivity: 102.8405 cm^3
• Polarizability: 36.525726 Å^3
• Polar Surface Area: 95.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.2
• LOG S: -2.92
• Polar Surface Area: 95.93 Å^2
• Rotatable Bonds: 4