[1-({[2-methyl-7-(piperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)cyclobutyl]methanol

• ChemBase ID: 346358
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C1CNCCC1)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNc1nc(C)nc2c1CCN(CC2)C1CCCNC1
• InChI: InChI=1S/C20H33N5O/c1-15-23-18-6-11-25(16-4-2-9-21-12-16)10-5-17(18)19(24-15)22-13-20(14-26)7-3-8-20/h16,21,26H,2-14H2,1H3,(H,22,23,24)
• InChIKey: HOHHBDMLYGSRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({[2-methyl-7-(piperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)cyclobutyl]methanol
• IUPAC Traditional name: [1-({[2-methyl-7-(piperidin-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)cyclobutyl]methanol
• Synonyms: (1-{[(2-methyl-7-piperidin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl}cyclobutyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071043
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7688556
• LogD (pH = 7.4): -1.0571274
• Log P: 1.4273785
• Molar Refractivity: 106.5349 cm^3
• Polarizability: 40.391823 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.54
• LOG S: -2.13
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 5