2-(2-{[1-(cyclopropylmethyl)-7-oxoazepan-4-yl]amino}ethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 689965
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC1CCN(C(=O)CC1)CC1CC1
• Canonical SMILES: O=C1CCC(CCN1CC1CC1)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H26N4O3/c25-18-8-7-15(9-11-23(18)13-14-5-6-14)21-10-12-24-20(27)17-4-2-1-3-16(17)19(26)22-24/h1-4,14-15,21H,5-13H2,(H,22,26)
• InChIKey: AVRFZYRYMDPGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[1-(cyclopropylmethyl)-7-oxoazepan-4-yl]amino}ethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 2-(2-{[1-(cyclopropylmethyl)-7-oxoazepan-4-yl]amino}ethyl)-3H-phthalazine-1,4-dione
• Synonyms: 2-(2-{[1-(cyclopropylmethyl)-7-oxoazepan-4-yl]amino}ethyl)-2,3-dihydrophthalazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8318334
• LogD (pH = 7.4): -1.772242
• Log P: 0.34748393
• Molar Refractivity: 101.8991 cm^3
• Polarizability: 38.66921 Å^3
• Polar Surface Area: 81.75 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: 1.77
• LOG S: -3.41
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 6