N-[3-(1H-indazol-1-yl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 729385
• Molecular Formular: C19H18N6
• Molecular Mass: 330.38642
• Monoisotopic Mass: 330.15929461
• SMILES: n1n(c2c(c1)cccc2)CCCNc1nc(c2cnccc2)ccn1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C19H18N6/c1-2-7-18-16(5-1)14-23-25(18)12-4-10-21-19-22-11-8-17(24-19)15-6-3-9-20-13-15/h1-3,5-9,11,13-14H,4,10,12H2,(H,21,22,24)
• InChIKey: WLIHRBKNVTVGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.702421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2982635
• LogD (pH = 7.4): 2.3247738
• Log P: 2.3251214
• Molar Refractivity: 109.6549 cm^3
• Polarizability: 39.146175 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -4.12
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6