7-[(2-methoxypyrimidin-5-yl)methyl]-N,2-dimethyl-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 454074
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1cnc(nc1)OC)CC2)N(CC=C)C
• Canonical SMILES: C=CCN(c1nc(C)nc2c1CCN(CC2)Cc1cnc(nc1)OC)C
• InChI: InChI=1S/C19H26N6O/c1-5-8-24(3)18-16-6-9-25(10-7-17(16)22-14(2)23-18)13-15-11-20-19(26-4)21-12-15/h5,11-12H,1,6-10,13H2,2-4H3
• InChIKey: DHALVCLYEWLKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-methoxypyrimidin-5-yl)methyl]-N,2-dimethyl-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 7-[(2-methoxypyrimidin-5-yl)methyl]-N,2-dimethyl-N-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-allyl-7-[(2-methoxypyrimidin-5-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.08738511
• LogD (pH = 7.4): 1.8553077
• Log P: 2.611297
• Molar Refractivity: 104.9671 cm^3
• Polarizability: 38.74137 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.5
• LOG S: -2.06
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 6