5-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 586264
• Molecular Formular: C19H22ClN5
• Molecular Mass: 355.86448
• Monoisotopic Mass: 355.15637341
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)Cc1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCc2c(C1)c1cc(Cl)ccc1[nH]2)C
• InChI: InChI=1S/C19H22ClN5/c1-12(2)23-19-21-8-13(9-22-19)10-25-6-5-18-16(11-25)15-7-14(20)3-4-17(15)24-18/h3-4,7-9,12,24H,5-6,10-11H2,1-2H3,(H,21,22,23)
• InChIKey: ZVVRVIGKZCFWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-N-isopropylpyrimidin-2-amine
• Synonyms: 5-[(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-N-isopropyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.326174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6802843
• LogD (pH = 7.4): 3.0665324
• Log P: 3.0745473
• Molar Refractivity: 104.3736 cm^3
• Polarizability: 39.944977 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.09
• LOG S: -3.43
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4