2-cyclopropyl-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 610742
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: n1c(nc2c(c1NCC1c3c(CCO1)cccc3)CCNCC2)C1CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCC1OCCc2c1cccc2)C1CC1
• InChI: InChI=1S/C21H26N4O/c1-2-4-16-14(3-1)9-12-26-19(16)13-23-21-17-7-10-22-11-8-18(17)24-20(25-21)15-5-6-15/h1-4,15,19,22H,5-13H2,(H,23,24,25)
• InChIKey: LMHSZHAPGZUSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.296736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.26374874
• LogD (pH = 7.4): 0.9350661
• Log P: 3.0580838
• Molar Refractivity: 104.6239 cm^3
• Polarizability: 39.239513 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -2.83
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4