N-[2-(1H-indol-3-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 556707
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1nc(NCCc2c[nH]c3c2cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H23N5/c1-13-23-18-8-10-20-9-7-16(18)19(24-13)21-11-6-14-12-22-17-5-3-2-4-15(14)17/h2-5,12,20,22H,6-11H2,1H3,(H,21,23,24)
• InChIKey: JPEXTKUZONLVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(1H-indol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 3
• Log P: 2.43
• LOG S: -2.61
• Polar Surface Area: 65.63 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 17.162544
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6189365
• LogD (pH = 7.4): 0.63132
• Log P: 2.7628531
• Molar Refractivity: 99.0429 cm^3
• Polarizability: 37.881348 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 4