3-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 753191
• Molecular Formular: C18H30N4
• Molecular Mass: 302.4576
• Monoisotopic Mass: 302.24704698
• SMILES: N1(C(CN(Cc2c(nccc2)N)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1cccnc1N)C
• InChI: InChI=1S/C18H30N4/c1-14(2)17-13-21(12-16-5-3-8-20-18(16)19)9-4-10-22(17)11-15-6-7-15/h3,5,8,14-15,17H,4,6-7,9-13H2,1-2H3,(H2,19,20)
• InChIKey: WVSQUUDSVGDQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4258001
• LogD (pH = 7.4): -0.5732891
• Log P: 2.4542286
• Molar Refractivity: 93.7296 cm^3
• Polarizability: 36.12475 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -2.4
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 5