4,6-dimethyl-1-[2-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 369770
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nc(nc2c1CCNCC2)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C17H24N6O/c1-11-10-12(2)23(17(24)20-11)9-8-19-16-14-4-6-18-7-5-15(14)21-13(3)22-16/h10,18H,4-9H2,1-3H3,(H,19,21,22)
• InChIKey: DHTIYJARNONTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-1-[2-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4,6-dimethyl-1-[2-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]pyrimidin-2-one
• Synonyms: 4,6-dimethyl-1-{2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl}pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5571654
• LogD (pH = 7.4): -1.3080214
• Log P: 0.82326555
• Molar Refractivity: 96.8909 cm^3
• Polarizability: 35.154217 Å^3
• Polar Surface Area: 82.51 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: 0.95
• LOG S: -2.4
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4