2-[methyl(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 566924
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(CC1)N(CCO)C
• Canonical SMILES: OCCN(C1CCN(CC1)c1nc(C)nc2c1CCNCC2)C
• InChI: InChI=1S/C17H29N5O/c1-13-19-16-4-8-18-7-3-15(16)17(20-13)22-9-5-14(6-10-22)21(2)11-12-23/h14,18,23H,3-12H2,1-2H3
• InChIKey: FTAZPKGKOWKAEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[methyl(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)amino]ethanol
• Synonyms: 2-{methyl[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593284
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.2194204
• LogD (pH = 7.4): -3.6046758
• Log P: 0.6315234
• Molar Refractivity: 94.567 cm^3
• Polarizability: 35.595806 Å^3
• Polar Surface Area: 64.52 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: -0.17
• LOG S: -0.38
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 4