4-(3-chlorophenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrimidin-2-amine

• ChemBase ID: 665615
• Molecular Formular: C18H19ClN6
• Molecular Mass: 354.83666
• Monoisotopic Mass: 354.13597232
• SMILES: n12nc(cc1CNCCC2)CNc1nc(c2cc(Cl)ccc2)ccn1
• Canonical SMILES: Clc1cccc(c1)c1ccnc(n1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H19ClN6/c19-14-4-1-3-13(9-14)17-5-7-21-18(23-17)22-11-15-10-16-12-20-6-2-8-25(16)24-15/h1,3-5,7,9-10,20H,2,6,8,11-12H2,(H,21,22,23)
• InChIKey: HIGCJAROROJTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(3-chlorophenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrimidin-2-amine
• Synonyms: 4-(3-chlorophenyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.878653
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.45516366
• LogD (pH = 7.4): 1.1818353
• Log P: 2.4390097
• Molar Refractivity: 111.4468 cm^3
• Polarizability: 38.810246 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -2.32
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4