5-[4-(aminomethyl)piperidin-1-yl]-2-(1,3-thiazol-4-ylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 400019
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: n1(c(=O)cc(N2CCC(CC2)CN)cn1)Cc1ncsc1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1cscn1
• InChI: InChI=1S/C14H19N5OS/c15-6-11-1-3-18(4-2-11)13-5-14(20)19(17-7-13)8-12-9-21-10-16-12/h5,7,9-11H,1-4,6,8,15H2
• InChIKey: CJESOAMEFDMMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(aminomethyl)piperidin-1-yl]-2-(1,3-thiazol-4-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[4-(aminomethyl)piperidin-1-yl]-2-(1,3-thiazol-4-ylmethyl)pyridazin-3-one
• Synonyms: 5-[4-(aminomethyl)piperidin-1-yl]-2-(1,3-thiazol-4-ylmethyl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2866898
• LogD (pH = 7.4): -2.872778
• Log P: -0.26115724
• Molar Refractivity: 84.0504 cm^3
• Polarizability: 31.291016 Å^3
• Polar Surface Area: 74.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.76
• LOG S: -2.09
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4