4-(cyclopropylmethyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 421566
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cnc2n(c1C)ncc2)C
• InChI: InChI=1S/C20H27N5O2/c1-13(2)17-12-23(9-7-19(26)24(17)11-15-4-5-15)20(27)16-10-21-18-6-8-22-25(18)14(16)3/h6,8,10,13,15,17H,4-5,7,9,11-12H2,1-3H3
• InChIKey: PWXBWDYDVRDROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-3-isopropyl-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-3-isopropyl-1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4190156
• LogD (pH = 7.4): 1.419054
• Log P: 1.4190545
• Molar Refractivity: 113.5821 cm^3
• Polarizability: 38.861885 Å^3
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.24
• LOG S: -2.95
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 4