2-{4-[3-(methoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl}pyridine

• ChemBase ID: 700086
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)c1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-25-13-14-7-11-24(12-14)19-15-5-9-20-10-6-16(15)22-18(23-19)17-4-2-3-8-21-17/h2-4,8,14,20H,5-7,9-13H2,1H3
• InChIKey: GCBDNXTVZXAYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(methoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl}pyridine
• IUPAC Traditional name: 2-{4-[3-(methoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl}pyridine
• Synonyms: 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.025758
• LogD (pH = 7.4): 0.16800487
• Log P: 2.2535834
• Molar Refractivity: 109.6751 cm^3
• Polarizability: 38.080467 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -0.95
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 4