1-(azepan-1-yl)-3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}propan-2-ol

• ChemBase ID: 562137
• Molecular Formular: C16H29N5O
• Molecular Mass: 307.43436
• Monoisotopic Mass: 307.23721057
• SMILES: n1c(c(cnc1NCC(CN1CCCCCC1)O)C)N(C)C
• Canonical SMILES: OC(CN1CCCCCC1)CNc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C16H29N5O/c1-13-10-17-16(19-15(13)20(2)3)18-11-14(22)12-21-8-6-4-5-7-9-21/h10,14,22H,4-9,11-12H2,1-3H3,(H,17,18,19)
• InChIKey: JAZCCPNSTXWRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}propan-2-ol
• Synonyms: 1-azepan-1-yl-3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451588
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1955705
• LogD (pH = 7.4): 0.26663992
• Log P: 2.1004667
• Molar Refractivity: 93.37 cm^3
• Polarizability: 34.252834 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -3.04
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 6