1-[7-(cyclohex-3-en-1-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

• ChemBase ID: 861602
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)CC1CC=CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(C)nc2c1CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C21H32N4O/c1-16-22-20-10-12-24(15-17-5-3-2-4-6-17)11-9-19(20)21(23-16)25-13-7-18(26)8-14-25/h2-3,17-18,26H,4-15H2,1H3
• InChIKey: VHZCAAJLYFWKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(cyclohex-3-en-1-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[7-(cyclohex-3-en-1-ylmethyl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol
• Synonyms: 1-[7-(cyclohex-3-en-1-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177716
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.75264543
• LogD (pH = 7.4): 0.7418489
• Log P: 2.7543502
• Molar Refractivity: 108.7042 cm^3
• Polarizability: 40.4654 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -3.04
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3