{[5-(1-ethylpiperidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine

• ChemBase ID: 717181
• Molecular Formular: C21H33N7
• Molecular Mass: 383.53362
• Monoisotopic Mass: 383.27974409
• SMILES: c12n(nc(c1)CN(Cc1ncncc1)C)CCCN(C2)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCCn2c(C1)cc(n2)CN(Cc1ccncn1)C
• InChI: InChI=1S/C21H33N7/c1-3-26-11-6-20(7-12-26)27-9-4-10-28-21(16-27)13-19(24-28)15-25(2)14-18-5-8-22-17-23-18/h5,8,13,17,20H,3-4,6-7,9-12,14-16H2,1-2H3
• InChIKey: JSSVSMVQVKAGPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(1-ethylpiperidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• IUPAC Traditional name: {[5-(1-ethylpiperidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• Synonyms: 1-[5-(1-ethyl-4-piperidinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methyl-N-(4-pyrimidinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.6776977
• LogD (pH = 7.4): -1.5568243
• Log P: 0.43985593
• Molar Refractivity: 125.2529 cm^3
• Polarizability: 43.75923 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.33
• LOG S: -2.58
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 6