N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase ID: 662669
• Molecular Formular: C18H21ClN6
• Molecular Mass: 356.85254
• Monoisotopic Mass: 356.15162238
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC1CCN(c2ncccn2)CC1
• Canonical SMILES: Clc1cccc2c1c(CNC1CCN(CC1)c1ncccn1)nn2C
• InChI: InChI=1S/C18H21ClN6/c1-24-16-5-2-4-14(19)17(16)15(23-24)12-22-13-6-10-25(11-7-13)18-20-8-3-9-21-18/h2-5,8-9,13,22H,6-7,10-12H2,1H3
• InChIKey: FLKZOAVFUOGOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• Synonyms: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-pyrimidin-2-ylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5670744
• LogD (pH = 7.4): 1.0522091
• Log P: 2.3370512
• Molar Refractivity: 111.3796 cm^3
• Polarizability: 39.066517 Å^3
• Polar Surface Area: 58.87 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: 3.17
• LOG S: -3.5
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4