N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 855174
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)NCc1cc2c(OCO2)cc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCc1ccc2c(c1)OCO2)c1ccccn1
• InChI: InChI=1S/C21H21N5O2/c1-2-8-23-17(3-1)21-25-16-7-10-22-9-6-15(16)20(26-21)24-12-14-4-5-18-19(11-14)28-13-27-18/h1-5,8,11,22H,6-7,9-10,12-13H2,(H,24,25,26)
• InChIKey: ARFLDUHHDFUCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.2271584
• LogD (pH = 7.4): 0.9632028
• Log P: 3.053139
• Molar Refractivity: 117.2261 cm^3
• Polarizability: 40.962414 Å^3
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.113178

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.32
• LOG S: -2.91
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 4