N,N-dimethyl-5-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}pyridin-2-amine

• ChemBase ID: 329966
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n12c(nnc1CCN(C(=O)c1cnc(N(C)C)cc1)CC2)c1ccccc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N1CCn2c(CC1)nnc2c1ccccc1)C
• InChI: InChI=1S/C20H22N6O/c1-24(2)17-9-8-16(14-21-17)20(27)25-11-10-18-22-23-19(26(18)13-12-25)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3
• InChIKey: CMDDURGPJCPXFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}pyridin-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}pyridin-2-amine
• Synonyms: N,N-dimethyl-5-[(3-phenyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6881169
• LogD (pH = 7.4): 1.7872845
• Log P: 1.7887192
• Molar Refractivity: 117.3543 cm^3
• Polarizability: 39.517765 Å^3
• Polar Surface Area: 67.15 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: 1.66
• LOG S: -3.26
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3