4-[3-(3-methoxyphenoxy)azetidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase ID: 393464
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(N2CC(C2)Oc2cc(OC)ccc2)nc(nc2c1CCNCC2)N
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)c1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H23N5O2/c1-24-12-3-2-4-13(9-12)25-14-10-23(11-14)17-15-5-7-20-8-6-16(15)21-18(19)22-17/h2-4,9,14,20H,5-8,10-11H2,1H3,(H2,19,21,22)
• InChIKey: JFRSTWJPJFDAIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.570818
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7075087
• LogD (pH = 7.4): -0.27636096
• Log P: 1.8934393
• Molar Refractivity: 97.5622 cm^3
• Polarizability: 36.413776 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -1.36
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 4