1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 830041
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: c1(N2CCN(CC3CN(CC3)CCOC)CCC2)ncccn1
• Canonical SMILES: COCCN1CCC(C1)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H29N5O/c1-23-13-12-21-9-4-16(15-21)14-20-7-3-8-22(11-10-20)17-18-5-2-6-19-17/h2,5-6,16H,3-4,7-15H2,1H3
• InChIKey: KSQAGTPXDRIVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-4-(2-pyrimidinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -4.5739226
• LogD (pH = 7.4): -1.8180612
• Log P: 0.7810641
• Molar Refractivity: 94.6252 cm^3
• Polarizability: 35.905743 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.53
• LOG S: -0.62
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5