7-(2-aminoethyl)-N2-cyclopropyl-N4-(1-methylpiperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 557157
• Molecular Formular: C19H33N7
• Molecular Mass: 359.51222
• Monoisotopic Mass: 359.27974409
• SMILES: n1c(c2c(nc1NC1CC1)CCN(CC2)CCN)NC1CN(CCC1)C
• Canonical SMILES: NCCN1CCc2c(CC1)c(NC1CCCN(C1)C)nc(n2)NC1CC1
• InChI: InChI=1S/C19H33N7/c1-25-9-2-3-15(13-25)21-18-16-6-10-26(12-8-20)11-7-17(16)23-19(24-18)22-14-4-5-14/h14-15H,2-13,20H2,1H3,(H2,21,22,23,24)
• InChIKey: VLAOXZYBXJVDME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-aminoethyl)-N2-cyclopropyl-N4-(1-methylpiperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: 7-(2-aminoethyl)-N2-cyclopropyl-N4-(1-methylpiperidin-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: 7-(2-aminoethyl)-N~2~-cyclopropyl-N~4~-(1-methylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.07805
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.767872
• LogD (pH = 7.4): -2.1563013
• Log P: 0.72109497
• Molar Refractivity: 109.7902 cm^3
• Polarizability: 40.673237 Å^3
• Polar Surface Area: 82.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.13
• LOG S: -0.92
• Polar Surface Area: 82.34 Å^2
• Rotatable Bonds: 6