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

• ChemBase ID: 846131
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N1CCC(CC1)(O)c1ccccn1)C
• InChI: InChI=1S/C20H27N5O/c1-15-22-17-7-12-24(2)11-6-16(17)19(23-15)25-13-8-20(26,9-14-25)18-5-3-4-10-21-18/h3-5,10,26H,6-9,11-14H2,1-2H3
• InChIKey: TUQWDYNSUFRBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365879
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9457907
• LogD (pH = 7.4): 0.9282083
• Log P: 1.7229552
• Molar Refractivity: 103.8159 cm^3
• Polarizability: 39.07651 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -1.51
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 2