5-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 392046
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1c(C)[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H30N4O2/c1-12(2)16-11-21(7-4-8-22(16)9-14-5-6-14)10-15-13(3)19-18(24)20-17(15)23/h12,14,16H,4-11H2,1-3H3,(H2,19,20,23,24)
• InChIKey: BTMULYRJMHRHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-6-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.876767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8812945
• LogD (pH = 7.4): -1.9811453
• Log P: 4.983291E-5
• Molar Refractivity: 95.9189 cm^3
• Polarizability: 36.927036 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -3.97
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 5