2-methyl-3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 733312
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H25N5O/c1-23-15-17-7-3-2-6-16(17)14-18(23)19(26)24-10-5-11-25(13-12-24)20-21-8-4-9-22-20/h2-4,6-9,18H,5,10-15H2,1H3
• InChIKey: ACVFCMDCXCVNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-methyl-3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-methyl-3-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.16721842
• LogD (pH = 7.4): 1.6388118
• Log P: 1.8383554
• Molar Refractivity: 103.3801 cm^3
• Polarizability: 38.959827 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -3.83
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2