N-(propan-2-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 735317
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCCC(C1)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H29N5O/c1-16(2)25-22-23-12-19(13-24-22)21(28)27-10-5-8-20(15-27)26-11-9-17-6-3-4-7-18(17)14-26/h3-4,6-7,12-13,16,20H,5,8-11,14-15H2,1-2H3,(H,23,24,25)
• InChIKey: RANVQLNJUJQCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-N-isopropylpyrimidin-2-amine
• Synonyms: 5-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-N-isopropyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.868992
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.013270123
• LogD (pH = 7.4): 1.7816168
• Log P: 2.5212457
• Molar Refractivity: 114.0538 cm^3
• Polarizability: 42.352818 Å^3
• Polar Surface Area: 61.36 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: 1.6
• LOG S: -3.33
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4