N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase ID: 818078
• Molecular Formular: C19H29ClN6
• Molecular Mass: 376.92676
• Monoisotopic Mass: 376.21422264
• SMILES: n1c(N2CCC(CC2)NCCCn2ncc(c2)Cl)cc(nc1C(C)C)C
• Canonical SMILES: Clc1cnn(c1)CCCNC1CCN(CC1)c1cc(C)nc(n1)C(C)C
• InChI: InChI=1S/C19H29ClN6/c1-14(2)19-23-15(3)11-18(24-19)25-9-5-17(6-10-25)21-7-4-8-26-13-16(20)12-22-26/h11-14,17,21H,4-10H2,1-3H3
• InChIKey: JYRXOFVQZQDKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC Traditional name: N-[3-(4-chloropyrazol-1-yl)propyl]-1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.344704
• LogD (pH = 7.4): 0.24071565
• Log P: 3.1707666
• Molar Refractivity: 118.7007 cm^3
• Polarizability: 40.63877 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -3.42
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7