2-(2-{[1-(1H-imidazol-1-yl)propan-2-yl]amino}ethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 746891
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC(Cn1cncc1)C
• Canonical SMILES: CC(Cn1cncc1)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N5O2/c1-12(10-20-8-6-17-11-20)18-7-9-21-16(23)14-5-3-2-4-13(14)15(22)19-21/h2-6,8,11-12,18H,7,9-10H2,1H3,(H,19,22)
• InChIKey: SRDLPOBVVFWGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[1-(1H-imidazol-1-yl)propan-2-yl]amino}ethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 2-(2-{[1-(imidazol-1-yl)propan-2-yl]amino}ethyl)-3H-phthalazine-1,4-dione
• Synonyms: 2-(2-{[2-(1H-imidazol-1-yl)-1-methylethyl]amino}ethyl)-2,3-dihydrophthalazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.162165
• LogD (pH = 7.4): -1.3613069
• Log P: 0.29813996
• Molar Refractivity: 86.5952 cm^3
• Polarizability: 32.3516 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.9
• LOG S: -2.03
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 6