6-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 364156
• Molecular Formular: C19H27N7O2
• Molecular Mass: 385.46338
• Monoisotopic Mass: 385.22262314
• SMILES: c1(nn2c(c1)CN(c1cc(ncn1)NC(C)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H27N7O2/c1-14(2)22-17-11-18(21-13-20-17)25-4-3-5-26-15(12-25)10-16(23-26)19(27)24-6-8-28-9-7-24/h10-11,13-14H,3-9,12H2,1-2H3,(H,20,21,22)
• InChIKey: XQHIQFBAJUWYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-isopropyl-6-[2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyrimidin-4-amine
• Synonyms: N-isopropyl-6-[2-(morpholin-4-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.35905603
• LogD (pH = 7.4): 0.8798125
• Log P: 1.0189669
• Molar Refractivity: 121.0033 cm^3
• Polarizability: 39.518208 Å^3
• Polar Surface Area: 88.41 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: 1.47
• LOG S: -3.26
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4