1-{7-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,2,3,6-tetrahydropyridine

• ChemBase ID: 438816
• Molecular Formular: C20H28N6
• Molecular Mass: 352.47652
• Monoisotopic Mass: 352.23754493
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1c(n(nc1)C)C)CC2)N1CC=CCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCC=CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C20H28N6/c1-15-17(13-21-24(15)3)14-25-11-7-18-19(8-12-25)22-16(2)23-20(18)26-9-5-4-6-10-26/h4-5,13H,6-12,14H2,1-3H3
• InChIKey: DIEVZWHRRDNNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-{7-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3,6-dihydro-2H-pyridine
• Synonyms: 4-(3,6-dihydropyridin-1(2H)-yl)-7-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.20121227
• LogD (pH = 7.4): 1.7383401
• Log P: 2.5651677
• Molar Refractivity: 119.8886 cm^3
• Polarizability: 39.447247 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.51
• LOG S: -2.05
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3