1-[2-(cyclopropylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidine

• ChemBase ID: 717125
• Molecular Formular: C15H22N4
• Molecular Mass: 258.36198
• Monoisotopic Mass: 258.18444672
• SMILES: c1(c2c(nc(n1)CC1CC1)CCNCC2)N1CCC1
• Canonical SMILES: N1CCc2c(CC1)c(nc(n2)CC1CC1)N1CCC1
• InChI: InChI=1S/C15H22N4/c1-8-19(9-1)15-12-4-6-16-7-5-13(12)17-14(18-15)10-11-2-3-11/h11,16H,1-10H2
• InChIKey: NZXHIFMFJWPBDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclopropylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidine
• IUPAC Traditional name: 1-[2-(cyclopropylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidine
• Synonyms: 4-azetidin-1-yl-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2335029
• LogD (pH = 7.4): -0.025505483
• Log P: 2.0955408
• Molar Refractivity: 77.6943 cm^3
• Polarizability: 29.035612 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.87
• LOG S: -0.82
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3