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

• ChemBase ID: 403804
• Molecular Formular: C16H28N6O
• Molecular Mass: 320.43312
• Monoisotopic Mass: 320.23245955
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)CCNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C16H28N6O/c17-16-20-14-2-6-18-5-1-13(14)15(21-16)19-7-10-22-8-3-12(11-23)4-9-22/h12,18,23H,1-11H2,(H3,17,19,20,21)
• InChIKey: WMKOEICQALNEHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.463999
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -6.469302
• LogD (pH = 7.4): -3.3890715
• Log P: -0.31914198
• Molar Refractivity: 95.1722 cm^3
• Polarizability: 34.97668 Å^3
• Polar Surface Area: 99.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.18
• LOG S: -0.68
• Polar Surface Area: 99.33 Å^2
• Rotatable Bonds: 5