N,N,2-trimethyl-4-[4-(prop-2-en-1-yl)piperazin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase ID: 436009
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)N(C)C)CC2)N1CCN(CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CC1)c1nc(C)nc2c1CCN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H30N6O/c1-5-8-23-11-13-24(14-12-23)18-16-6-9-25(19(26)22(3)4)10-7-17(16)20-15(2)21-18/h5H,1,6-14H2,2-4H3
• InChIKey: ZSHULVPFWOWKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,2-trimethyl-4-[4-(prop-2-en-1-yl)piperazin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC Traditional name: N,N,2-trimethyl-4-[4-(prop-2-en-1-yl)piperazin-1-yl]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• Synonyms: 4-(4-allylpiperazin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.18764617
• LogD (pH = 7.4): 1.6464437
• Log P: 1.7692093
• Molar Refractivity: 106.0724 cm^3
• Polarizability: 39.391148 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -3.06
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3