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

• ChemBase ID: 550655
• Molecular Formular: C19H21ClN4
• Molecular Mass: 340.84984
• Monoisotopic Mass: 340.14547437
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)Cc1nc(ncc1)C(C)C
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H21ClN4/c1-12(2)19-21-7-5-14(22-19)10-24-8-6-18-16(11-24)15-9-13(20)3-4-17(15)23-18/h3-5,7,9,12,23H,6,8,10-11H2,1-2H3
• InChIKey: UFIXGWWHYDPUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-({8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-isopropylpyrimidine
• Synonyms: 8-chloro-2-[(2-isopropyl-4-pyrimidinyl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.800789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8239293
• LogD (pH = 7.4): 3.9451573
• Log P: 3.946944
• Molar Refractivity: 98.37 cm^3
• Polarizability: 38.736465 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -3.09
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3