4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase ID: 552598
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NC1CCN(Cc2ccncc2)CC1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NC1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C20H25N7/c1-15-18(14-26(2)25-15)19-5-10-22-20(24-19)23-17-6-11-27(12-7-17)13-16-3-8-21-9-4-16/h3-5,8-10,14,17H,6-7,11-13H2,1-2H3,(H,22,23,24)
• InChIKey: GASOJQHXGBJJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(1,3-dimethylpyrazol-4-yl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• Synonyms: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010814
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0991898
• LogD (pH = 7.4): 0.6624698
• Log P: 1.3272123
• Molar Refractivity: 119.028 cm^3
• Polarizability: 41.516438 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -0.6
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5